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

• ChemBase编号: 484435
• 分子式: C13H22N6
• 平均质量: 262.35398
• 单一同位素质量: 262.19059473
• SMILES: c1(c(n(nc1C)CC)C)CNC(Cn1ncnc1)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(Cn1ncnc1)C)C
• InChI: InChI=1S/C13H22N6/c1-5-19-12(4)13(11(3)17-19)6-15-10(2)7-18-9-14-8-16-18/h8-10,15H,5-7H2,1-4H3
• InChIKey: JFKULWLHRMOCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(1H-1,2,4-triazol-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): -2.2514267
• LogD (pH = 7.4): -0.60479456
• Log P: 0.6068305
• 摩尔折射率: 99.2845 cm^3
• 极化性: 28.594906 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: 0.73
• LOG S: -0.73
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6