5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 775246
• 分子式: C27H26N6O2
• 平均质量: 466.53434
• 单一同位素质量: 466.2117241
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C1CC1)c1nc2c3c(cc(cc3)OC)CCc2cn1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C1CC1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C27H26N6O2/c1-35-21-6-7-22-19(14-21)4-5-20-15-30-27(32-24(20)22)33-25(18-2-3-18)23(16-31-33)26(34)29-13-10-17-8-11-28-12-9-17/h6-9,11-12,14-16,18H,2-5,10,13H2,1H3,(H,29,34)
• InChIKey: WCUVJNSJLCELMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6296682
• LogD (pH = 7.4): 3.7442336
• Log P: 3.7459702
• 摩尔折射率: 134.0665 cm^3
• 极化性: 51.14829 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -7.12
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6