{4-[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanamine

• ChemBase编号: 514399
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(n(nc1C1CCOCC1)C1CCCCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1nc(nn1C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C20H28N4O/c21-14-15-6-8-17(9-7-15)20-22-19(16-10-12-25-13-11-16)23-24(20)18-4-2-1-3-5-18/h6-9,16,18H,1-5,10-14,21H2
• InChIKey: LHQTYCJTZNLQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanamine
• IUPAC传统名: {4-[2-cyclohexyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenyl}methanamine
• 别名: 1-{4-[1-cyclohexyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23632824
• LogD (pH = 7.4): 1.383557
• Log P: 3.3693767
• 摩尔折射率: 122.0998 cm^3
• 极化性: 39.223385 Å^3
• 极化表面积: 65.96 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: 1
• Log P: 2.92
• LOG S: -3.17
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 4