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

• ChemBase编号: 679673
• 分子式: C10H13F3N4O
• 平均质量: 262.2316296
• 单一同位素质量: 262.10414572
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N[C@@H]1CCNC1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N[C@H]1CNCC1
• InChI: InChI=1S/C10H13F3N4O/c1-17-7(4-8(16-17)10(11,12)13)9(18)15-6-2-3-14-5-6/h4,6,14H,2-3,5H2,1H3,(H,15,18)/t6-/m1/s1
• InChIKey: XIFDDRYDRPQSHD-ZCFIWIBFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.12511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.989924
• LogD (pH = 7.4): -2.5685854
• Log P: 0.24292062
• 摩尔折射率: 69.7067 cm^3
• 极化性: 21.263561 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: -0.12
• LOG S: -2.32
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3