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

• ChemBase编号: 385481
• 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(Cc2ccncc2)CC1
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H26N6OS/c1-2-3-4-5-16-21-22-17(26-16)20-18(25)24-12-10-23(11-13-24)14-15-6-8-19-9-7-15/h6-9H,2-5,10-14H2,1H3,(H,20,22,25)
• InChIKey: FWRRYLGCUAZAJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.29602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3953727
• LogD (pH = 7.4): 2.2584088
• Log P: 2.2952857
• 摩尔折射率: 105.572 cm^3
• 极化性: 39.276054 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.02
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7