1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 655663
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C16H17N3O4/c1-23-13-4-2-10(3-5-13)15-12(7-17-18-15)9-19-8-11(16(21)22)6-14(19)20/h2-5,7,11H,6,8-9H2,1H3,(H,17,18)(H,21,22)
• InChIKey: BDTHKOKAOSWFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.990693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59748626
• LogD (pH = 7.4): -2.2409492
• Log P: 0.9267803
• 摩尔折射率: 82.7679 cm^3
• 极化性: 32.652184 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.63
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5