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

• ChemBase编号: 553292
• 分子式: C11H14ClF3N4O2
• 平均质量: 326.7026696
• 单一同位素质量: 326.07573805
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C11H14ClF3N4O2/c1-19-8(7(12)9(18-19)11(13,14)15)10(21)17-5-2-3-16-4-6(5)20/h5-6,16,20H,2-4H2,1H3,(H,17,21)/t5-,6-/m1/s1
• InChIKey: KIHJEABPIGQZDX-PHDIDXHHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073416
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9406192
• LogD (pH = 7.4): -1.7711536
• Log P: 0.21663035
• 摩尔折射率: 80.474 cm^3
• 极化性: 25.830502 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3