2-[5-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1-methyl-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 728685
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2nc(nn2C)CC(=O)N)c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(c1nc(nn1C)CC(=O)N)c(n2C)C
• InChI: InChI=1S/C16H19N5O2/c1-9-15(16-18-14(8-13(17)22)19-21(16)3)11-7-10(23-4)5-6-12(11)20(9)2/h5-7H,8H2,1-4H3,(H2,17,22)
• InChIKey: WVPNUOTZKRARQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1-methyl-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(5-methoxy-1,2-dimethylindol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1-methyl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.882868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5922549
• LogD (pH = 7.4): 1.5922709
• Log P: 1.5922711
• 摩尔折射率: 109.6239 cm^3
• 极化性: 34.417088 Å^3
• 极化表面积: 87.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.53
• 极化表面积: 87.96 Å^2
• 可自由旋转的化学键: 4