5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 779842
• Molecular Formular: C27H31N5O2
• Molecular Mass: 457.56734
• Monoisotopic Mass: 457.24777526
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H31N5O2/c1-27(2)14-20(12-13-34-27)30-25(33)22-16-29-32(24(22)18-10-11-18)26-28-15-19-8-5-7-17-6-3-4-9-21(17)23(19)31-26/h3-4,6,9,15-16,18,20H,5,7-8,10-14H2,1-2H3,(H,30,33)
• InChIKey: JQNQVQHJMSKBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(2,2-dimethyloxan-4-yl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.596052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.211079
• LogD (pH = 7.4): 4.211086
• Log P: 4.211086
• Molar Refractivity: 132.5261 cm^3
• Polarizability: 50.952824 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.43
• LOG S: -7.62
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4