2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 383162
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-3-9-22-13(2)17(11-20-22)18(23)21-10-8-14(12-21)15-6-4-5-7-16(15)19(24)25/h4-7,11,14H,3,8-10,12H2,1-2H3,(H,24,25)
• InChIKey: GXYWXPAACOLVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8802278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71357644
• LogD (pH = 7.4): -0.88447297
• Log P: 2.3401473
• 摩尔折射率: 107.6193 cm^3
• 极化性: 35.756523 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: 2.04
• LOG S: -3.43
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5