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

• ChemBase编号: 450446
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-4-16-12(3)17(21-20-16)18(23)22-9-14(15(10-22)19(24)25)13-8-6-5-7-11(13)2/h5-8,14-15H,4,9-10H2,1-3H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: AOEDXCPQBTXWSF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0974493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.216672
• LogD (pH = 7.4): -0.46603167
• Log P: 2.6373985
• 摩尔折射率: 95.989 cm^3
• 极化性: 35.713917 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4