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

• ChemBase编号: 430351
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-4-22-13(3)9-17(20-22)18(23)21-10-15(16(11-21)19(24)25)14-8-6-5-7-12(14)2/h5-9,15-16H,4,10-11H2,1-3H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: YAXFDSHBXMCGTE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.094923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.019225
• LogD (pH = 7.4): -0.6642536
• Log P: 2.4379656
• 摩尔折射率: 106.5942 cm^3
• 极化性: 35.714165 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: 1.13
• LOG S: -2.65
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4