1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 820670
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H29N5O2/c1-26(2)13-19(11-12-33-26)29-24(32)21-15-28-31(23(21)17-8-9-17)25-27-14-18-10-7-16-5-3-4-6-20(16)22(18)30-25/h3-6,14-15,17,19H,7-13H2,1-2H3,(H,29,32)
• InChIKey: JJBDGDMTSYKAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-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): 3.7665105
• LogD (pH = 7.4): 3.766517
• Log P: 3.7665174
• Molar Refractivity: 127.9251 cm^3
• Polarizability: 49.110085 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: 2.87
• LOG S: -7.31
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4