N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 565260
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c1(c(nns1)C)CN(C(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cnnc1)Cc1snnc1C
• InChI: InChI=1S/C14H14N6OS/c1-10-13(22-18-17-10)7-19(2)14(21)11-4-3-5-12(6-11)20-8-15-16-9-20/h3-6,8-9H,7H2,1-2H3
• InChIKey: LUJBXFKCAYWXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6508347
• LogD (pH = 7.4): 0.6509697
• Log P: 0.6509714
• 摩尔折射率: 96.3806 cm^3
• 极化性: 31.372883 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.1
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4