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

• ChemBase ID: 333600
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: n1(c(c(cn1)C(=O)NCC1OCCC1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCC1CCCO1
• InChI: InChI=1S/C25H27N5O2/c31-24(26-14-19-8-4-12-32-19)21-15-28-30(23(21)17-10-11-17)25-27-13-18-7-3-6-16-5-1-2-9-20(16)22(18)29-25/h1-2,5,9,13,15,17,19H,3-4,6-8,10-12,14H2,(H,26,31)
• InChIKey: ZNYHHYYNSBJXPV-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9713304
• LogD (pH = 7.4): 3.9713368
• Log P: 3.9713373
• Molar Refractivity: 123.2483 cm^3
• Polarizability: 47.268227 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.4
• LOG S: -6.89
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5