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

• ChemBase编号: 604329
• 分子式: C27H19F3N6O2
• 平均质量: 516.4739696
• 单一同位素质量: 516.15215854
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C27H19F3N6O2/c28-27(29,30)24(18-6-3-11-31-13-18)35-25(37)20-15-33-36(23(20)21-8-4-12-38-21)26-32-14-17-10-9-16-5-1-2-7-19(16)22(17)34-26/h1-8,11-15,24H,9-10H2,(H,35,37)
• InChIKey: ISJFOMIPGZWTIH-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-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.280346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5729327
• LogD (pH = 7.4): 4.633147
• Log P: 4.633986
• 摩尔折射率: 133.0301 cm^3
• 极化性: 50.8734 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.8
• LOG S: -7.82
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5