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

• ChemBase编号: 731461
• 分子式: C30H26N6O
• 平均质量: 486.56704
• 单一同位素质量: 486.21680948
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C30H26N6O/c1-35(18-22-7-4-10-26-23(22)9-5-15-31-26)29(37)25-17-33-36(28(25)20-12-13-20)30-32-16-21-14-11-19-6-2-3-8-24(19)27(21)34-30/h2-10,15-17,20H,11-14,18H2,1H3
• InChIKey: ZXJRKXZZAQUKKN-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-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-methyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.195893
• LogD (pH = 7.4): 5.2137504
• Log P: 5.2139835
• 摩尔折射率: 143.8232 cm^3
• 极化性: 56.191 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -6.43
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5