2-[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-N,N-dimethylaniline

• ChemBase编号: 480801
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(nn1CC)CC1CC1)c1c(N(C)C)cccc1
• Canonical SMILES: CCn1nc(nc1c1ccccc1N(C)C)CC1CC1
• InChI: InChI=1S/C16H22N4/c1-4-20-16(17-15(18-20)11-12-9-10-12)13-7-5-6-8-14(13)19(2)3/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: KXGDBHSBFOVKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6889653
• LogD (pH = 7.4): 3.6953113
• Log P: 3.6953928
• 摩尔折射率: 105.013 cm^3
• 极化性: 31.514942 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.89
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5