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

• ChemBase编号: 344511
• 分子式: C25H21F3N6O
• 平均质量: 478.4690496
• 单一同位素质量: 478.17289398
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C25H21F3N6O/c1-15-20(23(35)33-22(25(26,27)28)18-9-5-11-29-12-18)14-31-34(15)24-30-13-17-8-4-7-16-6-2-3-10-19(16)21(17)32-24/h2-3,5-6,9-14,22H,4,7-8H2,1H3,(H,33,35)
• InChIKey: GLTYOFZIQISRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5895815
• LogD (pH = 7.4): 4.6498036
• Log P: 4.650643
• 摩尔折射率: 125.3762 cm^3
• 极化性: 46.681595 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.15
• LOG S: -7.37
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4