4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 785144
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H19N3O3/c1-11-4-2-3-5-13(11)16(22)6-7-19(10-16)9-12-8-17-18-14(12)15(20)21/h2-5,8,22H,6-7,9-10H2,1H3,(H,17,18)(H,20,21)
• InChIKey: SHSPWDJRKKSODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7990532
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0491064
• LogD (pH = 7.4): -1.0690751
• Log P: -1.0492043
• 摩尔折射率: 83.5746 cm^3
• 极化性: 31.468369 Å^3
• 极化表面积: 89.45 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: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.77
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4