N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 744083
• 分子式: C16H24N6OS2
• 平均质量: 380.53136
• 单一同位素质量: 380.14530142
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C16H24N6OS2/c1-24-11-15-19-13(10-25-15)8-18-16(23)14-9-22(21-20-14)7-5-12-4-2-3-6-17-12/h9-10,12,17H,2-8,11H2,1H3,(H,18,23)
• InChIKey: HIKGHGIPNQCXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.69
• 极化表面积: 84.73 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.546717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.945567
• LogD (pH = 7.4): -1.5281647
• Log P: 1.0872028
• 摩尔折射率: 112.5432 cm^3
• 极化性: 38.719822 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8