N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 483624
• 分子式: C14H15N7OS2
• 平均质量: 361.4452
• 单一同位素质量: 361.07795014
• SMILES: n1(c2ncc(C(=O)NCCCSc3sc(nn3)C)cc2)cnnc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C14H15N7OS2/c1-10-19-20-14(24-10)23-6-2-5-15-13(22)11-3-4-12(16-7-11)21-8-17-18-9-21/h3-4,7-9H,2,5-6H2,1H3,(H,15,22)
• InChIKey: NNRVGXPZJUAQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.418665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19512014
• LogD (pH = 7.4): 0.19553538
• Log P: 0.19554071
• 摩尔折射率: 107.362 cm^3
• 极化性: 34.78246 Å^3
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.52
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 7