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

• ChemBase编号: 698946
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-24-13-4-3-11(7-14(13)25-2)15-12(8-19-20-15)9-21-6-5-17(18,10-21)16(22)23/h3-4,7-8H,5-6,9-10,18H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: ZHNIQKVTITVQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9319939
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7723359
• LogD (pH = 7.4): -1.6235161
• Log P: -1.6234826
• 摩尔折射率: 92.6195 cm^3
• 极化性: 37.00449 Å^3
• 极化表面积: 113.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.46
• LOG S: -4.19
• 极化表面积: 113.7 Å^2
• 可自由旋转的化学键: 6