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

• ChemBase编号: 376603
• 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(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-4-9-23-12-16(14(3)21-23)19(24)22-10-17(18(11-22)20(25)26)15-8-6-5-7-13(15)2/h5-8,12,17-18H,4,9-11H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: BSPWLYCFUGREKJ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0609612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0495462
• LogD (pH = 7.4): -0.62019455
• Log P: 2.5064464
• 摩尔折射率: 110.932 cm^3
• 极化性: 37.54519 Å^3
• 极化表面积: 75.43 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: 2.28
• LOG S: -3.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5