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

• ChemBase编号: 622574
• 分子式: C29H24N6O
• 平均质量: 472.54046
• 单一同位素质量: 472.20115942
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(nccc2)cc1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C29H24N6O/c36-28(31-15-18-7-12-25-21(14-18)5-3-13-30-25)24-17-33-35(27(24)20-9-10-20)29-32-16-22-11-8-19-4-1-2-6-23(19)26(22)34-29/h1-7,12-14,16-17,20H,8-11,15H2,(H,31,36)
• InChIKey: HZMXYLRHKVCYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(quinolin-6-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(quinolin-6-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(6-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9539585
• LogD (pH = 7.4): 4.989828
• Log P: 4.9903073
• 摩尔折射率: 138.9265 cm^3
• 极化性: 54.344543 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -8.27
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5