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

• ChemBase编号: 852198
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-5-23-14(4)18(13(3)21-23)19(24)22-10-16(17(11-22)20(25)26)15-9-7-6-8-12(15)2/h6-9,16-17H,5,10-11H2,1-4H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: KBCOWWNPLBOQHP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1382947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7896205
• LogD (pH = 7.4): -0.90177226
• Log P: 2.023153
• 摩尔折射率: 111.5577 cm^3
• 极化性: 37.46848 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 2.21
• LOG S: -3.68
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4