(3S,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 631106
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-4-17-16(18(20)22(3)21-17)11-23-9-14(15(10-23)19(24)25)13-8-6-5-7-12(13)2/h5-8,14-15H,4,9-11H2,1-3H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: LZTJOASVIBRDPL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.466636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5587623
• LogD (pH = 7.4): 0.5522115
• Log P: 0.5607648
• 摩尔折射率: 110.7631 cm^3
• 极化性: 38.128773 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.78
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5