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

• ChemBase编号: 839314
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(ncc(c1)CN1CC(C(=O)O)(CC1)N)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-3-4-15(7-13(12)2)21-10-14(8-19-21)9-20-6-5-17(18,11-20)16(22)23/h3-4,7-8,10H,5-6,9,11,18H2,1-2H3,(H,22,23)
• InChIKey: MCTPUAXMKPRCFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3692783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52985656
• LogD (pH = 7.4): -0.45526934
• Log P: -0.45200738
• 摩尔折射率: 89.6856 cm^3
• 极化性: 34.810528 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: 1.79
• LOG S: -5.09
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4