1-(2-methoxyphenyl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 356968
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(n(nc(n1)C)c1c(OC)cccc1)C(=O)Nc1sc(nn1)C
• Canonical SMILES: COc1ccccc1n1nc(nc1C(=O)Nc1nnc(s1)C)C
• InChI: InChI=1S/C14H14N6O2S/c1-8-15-12(13(21)16-14-18-17-9(2)23-14)20(19-8)10-6-4-5-7-11(10)22-3/h4-7H,1-3H3,(H,16,18,21)
• InChIKey: VGCGOGGONUARFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 2-(2-methoxyphenyl)-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazole-3-carboxamide
• 别名: 1-(2-methoxyphenyl)-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5194554
• LogD (pH = 7.4): 1.5085711
• Log P: 1.5195976
• 摩尔折射率: 88.9373 cm^3
• 极化性: 32.194946 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4