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

• ChemBase编号: 719066
• 分子式: C26H21F3N6O
• 平均质量: 490.4797496
• 单一同位素质量: 490.17289398
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C26H21F3N6O/c27-26(28,29)23(18-5-3-11-30-12-18)34-24(36)20-14-32-35(22(20)16-8-9-16)25-31-13-17-10-7-15-4-1-2-6-19(15)21(17)33-25/h1-6,11-14,16,23H,7-10H2,(H,34,36)
• InChIKey: JHHALFSONKBTSA-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-[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-cyclopropyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -7.62
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.85

JChem

• 摩尔折射率: 127.9686 cm^3
• 极化性: 47.796463 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
• Acid pKa: 13.380515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.568784
• LogD (pH = 7.4): 4.629004
• Log P: 4.6298437