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

• ChemBase编号: 325208
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: n1(c(c(cn1)C(=O)NCCc1nc(ccc1)C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C27H26N6O/c1-17-5-4-7-21(31-17)13-14-28-26(34)23-16-30-33(25(23)19-10-11-19)27-29-15-20-12-9-18-6-2-3-8-22(18)24(20)32-27/h2-8,15-16,19H,9-14H2,1H3,(H,28,34)
• InChIKey: RBAGGTGVHROOAF-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-[2-(6-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(6-methylpyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(6-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.486549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8759072
• LogD (pH = 7.4): 4.061846
• Log P: 4.064835
• 摩尔折射率: 131.617 cm^3
• 极化性: 50.405426 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 3.41
• LOG S: -8.14
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6