3-({1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 674086
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)9-18-12-19(23(3)22-18)20(25)24-8-7-16(13-24)10-15-5-4-6-17(11-15)21(26)27/h4-6,11-12,14,16H,7-10,13H2,1-3H3,(H,26,27)
• InChIKey: OKKZKCQUKXCARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.047135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7226417
• LogD (pH = 7.4): 0.05646015
• Log P: 3.1893191
• 摩尔折射率: 116.0435 cm^3
• 极化性: 39.430153 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6