{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 582053
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(n2nccc2)cc(cc1C)C)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1c(C)cc(cc1n1cccn1)C)C
• InChI: InChI=1S/C19H26N6/c1-5-8-24-14-20-22-19(24)13-23(4)12-17-16(3)10-15(2)11-18(17)25-9-6-7-21-25/h6-7,9-11,14H,5,8,12-13H2,1-4H3
• InChIKey: KESJGZPXWLEGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}(methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6389987
• LogD (pH = 7.4): 2.7725763
• Log P: 2.849028
• 摩尔折射率: 104.3247 cm^3
• 极化性: 38.96347 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 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: -3.51
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7