N,N-dimethyl-3-[1-methyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]aniline

• ChemBase编号: 829472
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: n1c(n(nc1C(C)C)C)c1cc(N(C)C)ccc1
• Canonical SMILES: Cn1nc(nc1c1cccc(c1)N(C)C)C(C)C
• InChI: InChI=1S/C14H20N4/c1-10(2)13-15-14(18(5)16-13)11-7-6-8-12(9-11)17(3)4/h6-10H,1-5H3
• InChIKey: VRUMVQMXKHYYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[1-methyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]aniline
• IUPAC传统名: 3-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-N,N-dimethylaniline
• 别名: 3-(3-isopropyl-1-methyl-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): 3.5697038
• LogD (pH = 7.4): 3.6237993
• Log P: 3.6245346
• 摩尔折射率: 97.4915 cm^3
• 极化性: 28.560295 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.48
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3