(3S,4S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 754290
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c1-13-5-7-14(8-6-13)18-10-19(24-23-18)20(26)25-11-15(16(12-25)21(27)28)17-4-2-3-9-22-17/h2-10,15-16H,11-12H2,1H3,(H,23,24)(H,27,28)/t15-,16-/m1/s1
• InChIKey: ZACNIXOGWNESHW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6657004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58946484
• LogD (pH = 7.4): -0.946136
• Log P: 1.385587
• 摩尔折射率: 103.8618 cm^3
• 极化性: 40.37079 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.24
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4