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

• ChemBase编号: 354596
• 分子式: C15H25N7S
• 平均质量: 335.4709
• 单一同位素质量: 335.18921484
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCSC)C)Cn1ncnc1
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C15H25N7S/c1-20-14(10-22-12-16-11-17-22)18-19-15(20)13-4-7-21(8-5-13)6-3-9-23-2/h11-13H,3-10H2,1-2H3
• InChIKey: NMZFQFNWRFWAQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9544785
• LogD (pH = 7.4): -1.3882891
• Log P: 0.27490708
• 摩尔折射率: 108.1471 cm^3
• 极化性: 35.673485 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.42
• LOG S: -1.0
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7