[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)[(1-phenylcyclohexyl)methyl]amine

• ChemBase编号: 361024
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(n(cnn1)CC)CN(CC1(c2ccccc2)CCCCC1)C
• Canonical SMILES: CCn1cnnc1CN(CC1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-3-23-16-20-21-18(23)14-22(2)15-19(12-8-5-9-13-19)17-10-6-4-7-11-17/h4,6-7,10-11,16H,3,5,8-9,12-15H2,1-2H3
• InChIKey: UJABILVIUASAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)[(1-phenylcyclohexyl)methyl]amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[(1-phenylcyclohexyl)methyl]amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[(1-phenylcyclohexyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2010841
• LogD (pH = 7.4): 2.8042421
• Log P: 3.1154594
• 摩尔折射率: 96.9821 cm^3
• 极化性: 36.76803 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.44
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5