(3S,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 576833
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H24N4O3/c25-19(14-10-22-23-18(14)13-6-2-1-3-7-13)24-11-15(16(12-24)20(26)27)17-8-4-5-9-21-17/h4-5,8-10,13,15-16H,1-3,6-7,11-12H2,(H,22,23)(H,26,27)/t15-,16-/m1/s1
• InChIKey: UXPZGWCJQJILML-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5972974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28692046
• LogD (pH = 7.4): -1.2007071
• Log P: 1.1070477
• 摩尔折射率: 99.9726 cm^3
• 极化性: 37.9395 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: 1.47
• LOG S: -1.84
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4