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

• ChemBase编号: 747929
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n1c2c([nH]c1CNCCSc1ncn[nH]1)c(c(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C14H18N6S/c1-9-3-4-11-13(10(9)2)19-12(18-11)7-15-5-6-21-14-16-8-17-20-14/h3-4,8,15H,5-7H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: NFCSFRYJIDHCSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1174717
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.18348996
• LogD (pH = 7.4): 1.5277171
• Log P: 1.4961156
• 摩尔折射率: 87.0118 cm^3
• 极化性: 33.81079 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -2.53
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6