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

• ChemBase编号: 573078
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H20N6/c1-23(12-19-22-17-5-3-4-6-18(17)24(19)2)11-15-7-9-16(10-8-15)25-14-20-13-21-25/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: DEDIBWITRXOKEA-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-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]{[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-benzimidazol-2-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8638288
• LogD (pH = 7.4): 2.3846674
• Log P: 2.6215153
• 摩尔折射率: 99.8833 cm^3
• 极化性: 39.291523 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: 2.74
• LOG S: -2.96
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5