(3R)-3-hydroxy-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 664288
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C16H20N4O2/c1-11-5-3-4-6-14(11)20-15(9-12(2)18-20)17-16(22)19-8-7-13(21)10-19/h3-6,9,13,21H,7-8,10H2,1-2H3,(H,17,22)/t13-/m1/s1
• InChIKey: PMPZORXIJMYAJM-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-hydroxy-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-3-hydroxy-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• 别名: (3R)-3-hydroxy-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4025364
• LogD (pH = 7.4): 1.4027596
• Log P: 1.4027637
• 摩尔折射率: 85.4977 cm^3
• 极化性: 32.364174 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.48
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2