[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 683065
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: n1(nc(cc1C)C)CC(NCc1n(cnn1)C1CCCCC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H28N6/c1-13-9-15(3)23(21-13)11-14(2)18-10-17-20-19-12-22(17)16-7-5-4-6-8-16/h9,12,14,16,18H,4-8,10-11H2,1-3H3
• InChIKey: KTDTUFQRRMVHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl][1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(4-cyclohexyl-1,2,4-triazol-3-yl)methyl][1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1340042
• LogD (pH = 7.4): 1.3286557
• Log P: 1.5258734
• 摩尔折射率: 104.8673 cm^3
• 极化性: 35.239162 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 1.36
• LOG S: -1.66
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6