1-methyl-4-[5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]piperidine

• ChemBase编号: 562665
• 分子式: C18H30N6S
• 平均质量: 362.536
• 单一同位素质量: 362.22526599
• SMILES: c1(c2n(nc(c2)CCC)C)n(nc(n1)CCSC)C1CCN(CC1)C
• Canonical SMILES: CCCc1nn(c(c1)c1nc(nn1C1CCN(CC1)C)CCSC)C
• InChI: InChI=1S/C18H30N6S/c1-5-6-14-13-16(23(3)20-14)18-19-17(9-12-25-4)21-24(18)15-7-10-22(2)11-8-15/h13,15H,5-12H2,1-4H3
• InChIKey: IGXZBHNVYNXUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]piperidine
• IUPAC传统名: 1-methyl-4-[5-(2-methyl-5-propylpyrazol-3-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]piperidine
• 别名: 1-methyl-4-{5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49852806
• LogD (pH = 7.4): 1.1804488
• Log P: 2.7309175
• 摩尔折射率: 138.9941 cm^3
• 极化性: 40.809566 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.02
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7