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

• ChemBase编号: 408176
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1c(n(nc1C(C)C)CC(=O)O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc(nn1CC(=O)O)C(C)C
• InChI: InChI=1S/C16H21N3O4/c1-10(2)16-17-14(19(18-16)9-15(20)21)8-11-5-6-12(22-3)13(7-11)23-4/h5-7,10H,8-9H2,1-4H3,(H,20,21)
• InChIKey: YCIVFACLGWPBFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3552876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3311194
• LogD (pH = 7.4): -0.95500326
• Log P: 2.2655528
• 摩尔折射率: 96.1349 cm^3
• 极化性: 32.337234 Å^3
• 极化表面积: 86.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.61
• 极化表面积: 86.47 Å^2