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

• ChemBase编号: 382143
• 分子式: C27H22N6O2
• 平均质量: 462.50258
• 单一同位素质量: 462.18042397
• SMILES: n1(c(c(cn1)C(=O)NCCc1ncccc1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCCc1ccccn1
• InChI: InChI=1S/C27H22N6O2/c34-26(29-14-12-20-7-3-4-13-28-20)22-17-31-33(25(22)23-9-5-15-35-23)27-30-16-19-11-10-18-6-1-2-8-21(18)24(19)32-27/h1-9,13,15-17H,10-12,14H2,(H,29,34)
• InChIKey: VJZNZGYEZPHBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3953285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8936098
• LogD (pH = 7.4): 3.9370222
• Log P: 3.9376073
• 摩尔折射率: 132.087 cm^3
• 极化性: 51.755222 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 3.71
• LOG S: -7.57
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6