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

• ChemBase编号: 770661
• 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)c1c(c2nc[nH]n2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1n[nH]cn1)Cc1snnc1C
• InChI: InChI=1S/C14H14N6OS/c1-9-12(22-19-17-9)7-20(2)14(21)11-6-4-3-5-10(11)13-15-8-16-18-13/h3-6,8H,7H2,1-2H3,(H,15,16,18)
• InChIKey: XINJJUBFYINUMN-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]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.823539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.632032
• LogD (pH = 7.4): 1.6165003
• Log P: 1.6322738
• 摩尔折射率: 96.4886 cm^3
• 极化性: 31.372725 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.18
• LOG S: -2.95
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4