[(diphenyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 369151
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c1(nc(nn1c1ccccc1)c1ccccc1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1nc(nn1c1ccccc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H21N5/c1-26(16-18-9-8-14-23-15-18)17-21-24-22(19-10-4-2-5-11-19)25-27(21)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3
• InChIKey: CLSHSUYXSJHQJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.2337117
• Log P: 4.270512
• 摩尔折射率: 119.3303 cm^3
• 极化性: 42.623047 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3664038

Provided by Chembridge

• Log P: 3.9
• LOG S: -2.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0