2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 320975
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-12-9-13(2)20(18-12)15-7-8-19(11-15)10-14-5-3-4-6-16(14)17(21)22/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: IWEBMZHFXMLCBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.379484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6508881
• LogD (pH = 7.4): -0.66059315
• Log P: -0.64926445
• 摩尔折射率: 97.1571 cm^3
• 极化性: 32.49989 Å^3
• 极化表面积: 58.36 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: 2.45
• LOG S: -3.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4