2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 711633
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: n1(c(c2cn(nc2)C)nc(n1)Cc1cc(c(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)c1cnn(c1)C)CC(=O)O
• InChI: InChI=1S/C17H19N5O4/c1-21-9-12(8-18-21)17-19-15(20-22(17)10-16(23)24)7-11-4-5-13(25-2)14(6-11)26-3/h4-6,8-9H,7,10H2,1-3H3,(H,23,24)
• InChIKey: FXNWHHQDQIKALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,4-dimethoxyphenyl)methyl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(3,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [3-(3,4-dimethoxybenzyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3624609
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6129999
• LogD (pH = 7.4): -1.9403012
• Log P: 1.5198717
• 摩尔折射率: 126.4978 cm^3
• 极化性: 35.746296 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.56
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7