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

• ChemBase编号: 703845
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: n1(c(c(C(=O)NC(Cc2cnccc2)C)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)Cc1cccnc1
• InChI: InChI=1S/C27H26N6O/c1-17(13-18-5-4-12-28-14-18)31-26(34)23-16-30-33(25(23)20-9-10-20)27-29-15-21-11-8-19-6-2-3-7-22(19)24(21)32-27/h2-7,12,14-17,20H,8-11,13H2,1H3,(H,31,34)
• InChIKey: ROFODPRXZOZFLX-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-[1-(pyridin-3-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[1-methyl-2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2296615
• LogD (pH = 7.4): 4.3189163
• Log P: 4.3202167
• 摩尔折射率: 132.0221 cm^3
• 极化性: 50.482372 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: 3.22
• LOG S: -7.13
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6