(2S,4R)-4-hydroxy-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 655138
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(ncc(c1)CN(C(=O)[C@H]1NC[C@@H](C1)O)C)c1ccccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C16H20N4O2/c1-19(16(22)15-7-14(21)9-17-15)10-12-8-18-20(11-12)13-5-3-2-4-6-13/h2-6,8,11,14-15,17,21H,7,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: CAPXLTZLOMAGJH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8902218
• LogD (pH = 7.4): -1.5286738
• Log P: 0.20586212
• 摩尔折射率: 83.9721 cm^3
• 极化性: 32.916557 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4