2-[3-(2H-1,3-benzodioxol-5-yl)propanamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 594794
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(C(=O)O)NC(=O)CCc2cc3c(OCO3)cc2)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O5/c1-9-15(10(2)20-19-9)16(17(22)23)18-14(21)6-4-11-3-5-12-13(7-11)25-8-24-12/h3,5,7,16H,4,6,8H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: ANSIMVNEZAOCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-yl)propanamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [3-(2H-1,3-benzodioxol-5-yl)propanamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: {[3-(1,3-benzodioxol-5-yl)propanoyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.9141839
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0813812
• LogD (pH = 7.4): -2.2898626
• Log P: 0.5023314
• 摩尔折射率: 88.3235 cm^3
• 极化性: 33.741806 Å^3
• 极化表面积: 113.54 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: 6
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.51
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 6