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

• ChemBase编号: 478099
• 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(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-3-6-13-9-17(21-20-13)18(23)22-10-15(16(11-22)19(24)25)14-8-5-4-7-12(14)2/h4-5,7-9,15-16H,3,6,10-11H2,1-2H3,(H,20,21)(H,24,25)/t15-,16+/m0/s1
• InChIKey: OMGSCIGNKIQSPF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.016765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0690714
• LogD (pH = 7.4): -0.5861923
• Log P: 2.5685456
• 摩尔折射率: 95.5488 cm^3
• 极化性: 35.78897 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 1.81
• LOG S: -3.23
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5