3-amino-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 451575
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(C(=O)O)(CC2)N)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C17H22N4O2/c1-12-8-13(2)21(19-12)15-5-3-4-14(9-15)10-20-7-6-17(18,11-20)16(22)23/h3-5,8-9H,6-7,10-11,18H2,1-2H3,(H,22,23)
• InChIKey: RIVMYMNTRPBCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3458912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4755881
• LogD (pH = 7.4): -1.2894223
• Log P: -1.2913374
• 摩尔折射率: 89.3444 cm^3
• 极化性: 34.808136 Å^3
• 极化表面积: 84.38 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: 2
• Log P: 1.15
• LOG S: -4.55
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4