N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 682341
• 分子式: C21H20F3N5O3
• 平均质量: 447.4104096
• 单一同位素质量: 447.15182419
• SMILES: c1(c(C(=O)N[C@H]2C[C@@H]3N(C(=O)[C@H]4N(C3=O)CCC4)C2)cnn1c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C1N2CCC[C@H]2C(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C21H20F3N5O3/c22-21(23,24)17-14(10-25-29(17)13-5-2-1-3-6-13)18(30)26-12-9-16-20(32)27-8-4-7-15(27)19(31)28(16)11-12/h1-3,5-6,10,12,15-16H,4,7-9,11H2,(H,26,30)/t12-,15-,16-/m0/s1
• InChIKey: VLDAPNFPAMQVIN-RCBQFDQVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
• 别名: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.624887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7744011
• LogD (pH = 7.4): 0.7744006
• Log P: 0.7744029
• 摩尔折射率: 107.2756 cm^3
• 极化性: 40.123135 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.28
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3