N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]cyclohexanamine

• ChemBase编号: 662591
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1n(cc(n1)CN(Cc1cn(nc1)C)C1CCCCC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CCCCC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-24-13-17(12-21-24)14-25(19-8-4-2-5-9-19)15-18-16-26(23-22-18)20-10-6-3-7-11-20/h3,6-7,10-13,16,19H,2,4-5,8-9,14-15H2,1H3
• InChIKey: KGOVYOSRZFVKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]cyclohexanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-[(1-phenyl-1,2,3-triazol-4-yl)methyl]cyclohexanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]cyclohexanamine

理论计算性质

Provided by Chembridge

• Log P: 3.44
• LOG S: -3.69
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 115.3274 cm^3
• 极化性: 40.224632 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.032324
• LogD (pH = 7.4): 3.4710476
• Log P: 3.6526608