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

• ChemBase编号: 598226
• 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)NCCCc1cnccc1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCCc1cccnc1
• InChI: InChI=1S/C27H26N6O/c34-26(29-14-4-6-18-5-3-13-28-15-18)23-17-31-33(25(23)20-10-11-20)27-30-16-21-12-9-19-7-1-2-8-22(19)24(21)32-27/h1-3,5,7-8,13,15-17,20H,4,6,9-12,14H2,(H,29,34)
• InChIKey: JOMQAZRTBJDGSX-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-[3-(pyridin-3-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[3-(pyridin-3-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[3-(3-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2557473
• LogD (pH = 7.4): 4.3468785
• Log P: 4.3482103
• 摩尔折射率: 132.2043 cm^3
• 极化性: 50.48259 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -7.69
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7