1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(quinolin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 391129
• 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(nc1)cccc2)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C29H24N6O/c36-28(31-15-18-13-21-6-2-4-8-25(21)30-14-18)24-17-33-35(27(24)20-10-11-20)29-32-16-22-12-9-19-5-1-3-7-23(19)26(22)34-29/h1-8,13-14,16-17,20H,9-12,15H2,(H,31,36)
• InChIKey: YPNQWFGITBWGHJ-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-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(quinolin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(3-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.407854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.970904
• LogD (pH = 7.4): 4.9900565
• Log P: 4.9903073
• 摩尔折射率: 138.9265 cm^3
• 极化性: 54.34492 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: -8.25
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5