4-(2-methylpyridin-4-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 694411
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(sc(nn1)CCCCC)NC(=O)N1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H26N6OS/c1-3-4-5-6-16-21-22-17(26-16)20-18(25)24-11-9-23(10-12-24)15-7-8-19-14(2)13-15/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,22,25)
• InChIKey: FBWBEBLBQLNHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyridin-4-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methylpyridin-4-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
• 别名: 4-(2-methylpyridin-4-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.320343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1454027
• LogD (pH = 7.4): 1.3419198
• Log P: 2.3810499
• 摩尔折射率: 106.0494 cm^3
• 极化性: 38.82492 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.28
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6