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

• ChemBase编号: 431578
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1ccncc1)c1c(nns1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1snnc1C)c1ccncc1
• InChI: InChI=1S/C16H19N7S/c1-11-14(24-21-19-11)16-18-15(12-3-7-17-8-4-12)20-23(16)13-5-9-22(2)10-6-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3
• InChIKey: UHHPAISWXDIZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0566118
• LogD (pH = 7.4): -0.47681
• Log P: 1.3033086
• 摩尔折射率: 126.616 cm^3
• 极化性: 36.385696 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.72
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3