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

• ChemBase编号: 642388
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)O)ccc3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-4-23-14(3)18(13(2)21-23)19(24)22-9-8-16(12-22)10-15-6-5-7-17(11-15)20(25)26/h5-7,11,16H,4,8-10,12H2,1-3H3,(H,25,26)
• InChIKey: ONLLUQYBBUZSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0575366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9265172
• LogD (pH = 7.4): -0.7392989
• Log P: 2.2315993
• 摩尔折射率: 112.2878 cm^3
• 极化性: 37.51495 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: 2.4
• LOG S: -3.84
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5