2-[(2,6-dimethoxypyridin-3-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 498885
• 分子式: C15H18N4O5
• 平均质量: 334.32722
• 单一同位素质量: 334.1277197
• SMILES: c1(C(NC(=O)c2c(nc(cc2)OC)OC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C15H18N4O5/c1-7-11(8(2)19-18-7)12(15(21)22)17-13(20)9-5-6-10(23-3)16-14(9)24-4/h5-6,12H,1-4H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: BAZDKRIGFOUTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dimethoxypyridin-3-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [(2,6-dimethoxypyridin-3-yl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: {[(2,6-dimethoxypyridin-3-yl)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.8793614
• LogD (pH = 7.4): -2.74006
• Log P: -0.11428542
• 摩尔折射率: 85.3007 cm^3
• 极化性: 31.590929 Å^3
• 极化表面积: 126.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.6283147
• 质子受体: 7

Provided by Chembridge

• 质子供体: 3
• Log P: 1.16
• LOG S: -2.63
• 极化表面积: 126.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7