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

• ChemBase编号: 513250
• 分子式: C14H15N7OS
• 平均质量: 329.3802
• 单一同位素质量: 329.10587914
• SMILES: n1(c2ncc(C(=O)NCc3c(nns3)C(C)C)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H15N7OS/c1-9(2)13-11(23-20-19-13)6-16-14(22)10-3-4-12(15-5-10)21-7-17-18-8-21/h3-5,7-9H,6H2,1-2H3,(H,16,22)
• InChIKey: SEMIMRTXAGYIJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0471853
• LogD (pH = 7.4): 1.0475973
• Log P: 1.0476025
• 摩尔折射率: 98.8419 cm^3
• 极化性: 31.71097 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.54
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5