5-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 467192
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12C(N(Cc3ncnn3CC)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C18H22N6/c1-2-24-17(20-13-22-24)11-23-9-8-15-18(21-12-19-15)16(23)10-14-6-4-3-5-7-14/h3-7,12-13,16H,2,8-11H2,1H3,(H,19,21)
• InChIKey: IPCQORFFQJAASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-ethyl-1,2,4-triazole
• 别名: 4-benzyl-5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.996205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8086853
• LogD (pH = 7.4): 1.6659862
• Log P: 1.7297112
• 摩尔折射率: 106.2094 cm^3
• 极化性: 35.703316 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.82
• LOG S: -3.1
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5