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

• ChemBase编号: 693882
• 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)NCCc1ncccc1C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCc1ncccc1C
• InChI: InChI=1S/C27H26N6O/c1-17-5-4-13-28-23(17)12-14-29-26(34)22-16-31-33(25(22)19-9-10-19)27-30-15-20-11-8-18-6-2-3-7-21(18)24(20)32-27/h2-7,13,15-16,19H,8-12,14H2,1H3,(H,29,34)
• InChIKey: UMHQWZIJIXMMOA-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-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(3-methylpyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.486547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.315704
• LogD (pH = 7.4): 4.444937
• Log P: 4.446886
• 摩尔折射率: 132.0667 cm^3
• 极化性: 50.405296 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: 3.36
• LOG S: -7.87
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6