5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 403206
• 分子式: C27H23F3N6O
• 平均质量: 504.5063296
• 单一同位素质量: 504.18854405
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C27H23F3N6O/c28-27(29,30)24(19-8-4-12-31-13-19)35-25(37)21-15-33-36(23(21)17-10-11-17)26-32-14-18-7-3-6-16-5-1-2-9-20(16)22(18)34-26/h1-2,4-5,8-9,12-15,17,24H,3,6-7,10-11H2,(H,35,37)
• InChIKey: KICUGENYPGKZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.380515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.013353
• LogD (pH = 7.4): 5.0735726
• Log P: 5.0744123
• 摩尔折射率: 132.5696 cm^3
• 极化性: 49.62685 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.94
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5