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

• ChemBase编号: 548924
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(ncc(c1C)CN1CC(C(=O)O)(CC1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-12-13(10-20-8-7-17(18,11-20)16(22)23)9-19-21(12)14-3-5-15(24-2)6-4-14/h3-6,9H,7-8,10-11,18H2,1-2H3,(H,22,23)
• InChIKey: RYTXGUIGGFFBFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6957931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5705887
• LogD (pH = 7.4): -1.4666629
• Log P: -1.4645977
• 摩尔折射率: 91.2161 cm^3
• 极化性: 35.56627 Å^3
• 极化表面积: 93.61 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -4.74
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 5