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

• ChemBase编号: 642808
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c21-20(19(26)27)8-11-24(14-20)12-16-13-25(17-4-2-1-3-5-17)23-18(16)15-6-9-22-10-7-15/h1-7,9-10,13H,8,11-12,14,21H2,(H,26,27)
• InChIKey: WIJWTULEDIEMNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8345149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9165072
• LogD (pH = 7.4): -0.7449263
• Log P: -0.7454741
• 摩尔折射率: 102.2105 cm^3
• 极化性: 41.35325 Å^3
• 极化表面积: 97.27 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: 1.39
• LOG S: -5.11
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5