dimethyl({[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl](3-methylphenyl)methyl})amine

• ChemBase编号: 387892
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n(nc(n1)C)c1ncccc1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(c1nc(nn1c1ccccn1)C)N(C)C
• InChI: InChI=1S/C18H21N5/c1-13-8-7-9-15(12-13)17(22(3)4)18-20-14(2)21-23(18)16-10-5-6-11-19-16/h5-12,17H,1-4H3
• InChIKey: UYJLMWNOSYRDMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6656227
• LogD (pH = 7.4): 3.6738036
• Log P: 3.7280664
• 摩尔折射率: 93.6436 cm^3
• 极化性: 35.130936 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4