3-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 445962
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: c1(n(nc(n1)Cn1ncnc1)C1CCCCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1c1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C17H21N7S/c1-25-17-14(8-5-9-19-17)16-21-15(10-23-12-18-11-20-23)22-24(16)13-6-3-2-4-7-13/h5,8-9,11-13H,2-4,6-7,10H2,1H3
• InChIKey: OAQNXDCGAVDDOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2534628
• LogD (pH = 7.4): 3.2542508
• Log P: 3.2542608
• 摩尔折射率: 133.3676 cm^3
• 极化性: 38.057693 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.41
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5