3-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}pyrrolidine-3-carboxylic acid

• ChemBase编号: 518831
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2(C(=O)O)CCNC2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NC1(CCNC1)C(=O)O)C
• InChI: InChI=1S/C18H22N4O3/c1-12-9-13(2)22(21-12)10-14-3-5-15(6-4-14)16(23)20-18(17(24)25)7-8-19-11-18/h3-6,9,19H,7-8,10-11H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: JGLGPIBSALJZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}pyrrolidine-3-carboxylic acid
• 别名: 3-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.522646
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6539515
• LogD (pH = 7.4): -1.651247
• Log P: -1.6510175
• 摩尔折射率: 104.7057 cm^3
• 极化性: 35.392975 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.58
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5