{2-[3-(cyclopropylmethyl)-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}dimethylamine

• ChemBase编号: 583444
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(c(nc(n1)CC1CC1)CCN(C)C)c1ccc(cc1)C
• Canonical SMILES: CN(CCc1nc(nn1c1ccc(cc1)C)CC1CC1)C
• InChI: InChI=1S/C17H24N4/c1-13-4-8-15(9-5-13)21-17(10-11-20(2)3)18-16(19-21)12-14-6-7-14/h4-5,8-9,14H,6-7,10-12H2,1-3H3
• InChIKey: KSUAZTOSOBDNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(cyclopropylmethyl)-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[5-(cyclopropylmethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl}dimethylamine
• 别名: 2-[3-(cyclopropylmethyl)-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60439587
• LogD (pH = 7.4): 2.3812094
• Log P: 3.5323915
• 摩尔折射率: 87.8028 cm^3
• 极化性: 33.679836 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.13
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6