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

• ChemBase编号: 852116
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(c(nc(n1)C)Cc1ccc(N(C)C)cc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)Cc1ccc(cc1)N(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C18H21N5/c1-13-11-17(9-10-19-13)23-18(20-14(2)21-23)12-15-5-7-16(8-6-15)22(3)4/h5-11H,12H2,1-4H3
• InChIKey: YUEFWZBCGAVTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline
• IUPAC传统名: N,N-dimethyl-4-{[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}aniline
• 别名: N,N-dimethyl-4-{[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4559451
• LogD (pH = 7.4): 2.278708
• Log P: 3.0202174
• 摩尔折射率: 94.244 cm^3
• 极化性: 35.337757 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.74
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4