N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 611560
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C13H14N6O2S/c1-7-15-13(19-18-7)22-5-4-14-11(20)8-2-3-9-10(6-8)17-12(21)16-9/h2-3,6H,4-5H2,1H3,(H,14,20)(H,15,18,19)(H2,16,17,21)
• InChIKey: QQDLRHLMUZHPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.357543
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4151279
• LogD (pH = 7.4): 1.3716437
• Log P: 1.4157281
• 摩尔折射率: 87.9802 cm^3
• 极化性: 30.72295 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 5