[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 749786
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(nnc1)CNCc1cnc(nc1)c1cc(ccc1)C)C1CCCCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1nncn1C1CCCCC1
• InChI: InChI=1S/C21H26N6/c1-16-6-5-7-18(10-16)21-23-12-17(13-24-21)11-22-14-20-26-25-15-27(20)19-8-3-2-4-9-19/h5-7,10,12-13,15,19,22H,2-4,8-9,11,14H2,1H3
• InChIKey: BFHCBYJMMLMYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(4-cyclohexyl-4H-1,2,4-triazol-3-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9631746
• LogD (pH = 7.4): 2.9301593
• Log P: 2.9787397
• 摩尔折射率: 119.4441 cm^3
• 极化性: 41.563244 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.47
• LOG S: -2.09
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6