4-chloro-1-methyl-N-[(3R)-pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 739434
• 分子式: C10H12ClF3N4O
• 平均质量: 296.6766896
• 单一同位素质量: 296.06517336
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N[C@@H]1CCNC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)N[C@H]1CNCC1
• InChI: InChI=1S/C10H12ClF3N4O/c1-18-7(6(11)8(17-18)10(12,13)14)9(19)16-5-2-3-15-4-5/h5,15H,2-4H2,1H3,(H,16,19)/t5-/m1/s1
• InChIKey: ZERQEPUJZLWWCY-RXMQYKEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[(3R)-pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[(3R)-pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.125015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3858776
• LogD (pH = 7.4): -1.9644948
• Log P: 0.8469653
• 摩尔折射率: 74.5115 cm^3
• 极化性: 23.315447 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.82
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3