(3S,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 562463
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C18H20ClN3O3/c1-10-6-4-5-7-12(10)13-8-22(9-14(13)18(24)25)17(23)16-15(19)11(2)21(3)20-16/h4-7,13-14H,8-9H2,1-3H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: WBHDZABTODJQKV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.108672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2797034
• LogD (pH = 7.4): -0.40828434
• Log P: 2.6852024
• 摩尔折射率: 106.6504 cm^3
• 极化性: 35.83332 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 2.05
• LOG S: -3.59
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3