4-{[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 854345
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-3-9-23-13-18(14(2)21-23)19(24)22-10-8-16(12-22)11-15-4-6-17(7-5-15)20(25)26/h4-7,13,16H,3,8-12H2,1-2H3,(H,25,26)
• InChIKey: SHDQZSVAKHNCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0715795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2720493
• LogD (pH = 7.4): -0.40227178
• Log P: 2.7165246
• 摩尔折射率: 111.6621 cm^3
• 极化性: 37.591675 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: 2.47
• LOG S: -3.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6