4-{[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 569768
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20ClN3O3/c1-11-15(19)16(20-21(11)2)17(23)22-8-7-13(10-22)9-12-3-5-14(6-4-12)18(24)25/h3-6,13H,7-10H2,1-2H3,(H,24,25)
• InChIKey: JXNRNFAJPQNFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4509374
• LogD (pH = 7.4): -0.2235148
• Log P: 2.8952804
• 摩尔折射率: 107.3805 cm^3
• 极化性: 35.87873 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4