4-{1-cyclohexyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 448059
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1n(c(nc1c1ccncc1)CCCn1ncnc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1CCCn1cncn1)c1ccncc1
• InChI: InChI=1S/C18H23N7/c1-2-5-16(6-3-1)25-17(7-4-12-24-14-20-13-21-24)22-18(23-25)15-8-10-19-11-9-15/h8-11,13-14,16H,1-7,12H2
• InChIKey: PIJXBYTYHSPSRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.433848
• LogD (pH = 7.4): 2.4353604
• Log P: 2.4353797
• 摩尔折射率: 129.8754 cm^3
• 极化性: 36.75762 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.44
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6