methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 464172
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H22N6/c1-12(2)22-11-17-19-16(22)10-20(3)9-15-18-13-7-5-6-8-14(13)21(15)4/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: JDRHMIXYECBGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0230731
• LogD (pH = 7.4): 1.2104982
• Log P: 1.2135202
• 摩尔折射率: 88.9096 cm^3
• 极化性: 34.436703 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -0.92
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5