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

• ChemBase编号: 655252
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-11-8-15(19-18-11)16(21)20-7-6-13(10-20)9-12-2-4-14(5-3-12)17(22)23/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,19)(H,22,23)
• InChIKey: CWIDTHYIBYMMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0724025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18900536
• LogD (pH = 7.4): -1.4867798
• Log P: 1.548738
• 摩尔折射率: 87.051 cm^3
• 极化性: 32.165356 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 0.94
• LOG S: -2.29
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4