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

• ChemBase编号: 544997
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)CCc1ccccn1
• InChI: InChI=1S/C27H26N6O/c1-32(15-13-21-7-4-5-14-28-21)26(34)23-17-30-33(25(23)19-10-11-19)27-29-16-20-12-9-18-6-2-3-8-22(18)24(20)31-27/h2-8,14,16-17,19H,9-13,15H2,1H3
• InChIKey: KBMFALXDKDADKM-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-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-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): 4.113161
• LogD (pH = 7.4): 4.1565566
• Log P: 4.1571407
• 摩尔折射率: 131.9222 cm^3
• 极化性: 50.48282 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -6.64
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6