4,5,6,7-tetramethyl-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 557598
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1c(c2nnn(c2)C2CCNCC2)[nH]c2c1c(c(c(c2C)C)C)C
• Canonical SMILES: Cc1c(C)c(C)c(c2c1nc([nH]2)c1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C18H24N6/c1-10-11(2)13(4)17-16(12(10)3)20-18(21-17)15-9-24(23-22-15)14-5-7-19-8-6-14/h9,14,19H,5-8H2,1-4H3,(H,20,21)
• InChIKey: RVFZOOZMIMIIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetramethyl-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4,5,6,7-tetramethyl-2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole
• 别名: 4,5,6,7-tetramethyl-2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.2056055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0044500837
• LogD (pH = 7.4): 0.8031109
• Log P: 3.170222
• 摩尔折射率: 117.2797 cm^3
• 极化性: 37.858 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.85
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 2