[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 859151
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: [nH]1c(nnc1CNCc1nc2c([nH]1)c(c(cc2)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-12-8-9-15-18(13(12)2)22-16(21-15)10-20-11-17-23-19(25-24-17)14-6-4-3-5-7-14/h3-9,20H,10-11H2,1-2H3,(H,21,22)(H,23,24,25)
• InChIKey: URYXYSVZIGTKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 9.251807
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9186664
• LogD (pH = 7.4): 2.5951245
• Log P: 2.6613503
• 摩尔折射率: 109.8381 cm^3
• 极化性: 39.22536 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 1.95
• LOG S: -2.28
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5