2-{1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 388850
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-13(2)20-22(14(12)3)11-18(23)21-9-8-15(10-21)16-6-4-5-7-17(16)19(24)25/h4-7,15H,8-11H2,1-3H3,(H,24,25)
• InChIKey: MRRIZOTUFBEPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(trimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9637399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29726025
• LogD (pH = 7.4): -1.2986257
• Log P: 1.4941366
• 摩尔折射率: 106.8078 cm^3
• 极化性: 35.88645 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: 2.91
• LOG S: -4.17
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4