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

• ChemBase编号: 511344
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)Cn1c(ncc1)C
• Canonical SMILES: Cc1nccn1Cc1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C18H22N6/c1-14-20-11-12-23(14)13-17-21-18(15-7-9-19-10-8-15)22-24(17)16-5-3-2-4-6-16/h7-12,16H,2-6,13H2,1H3
• InChIKey: WGVFFOXUOBUINV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5779595
• LogD (pH = 7.4): 2.4429305
• Log P: 2.6711206
• 摩尔折射率: 114.6357 cm^3
• 极化性: 35.80384 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.62
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4