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

• ChemBase编号: 743819
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12C(c3cc(c(cc3C)C)Cn3ncnc3)NCCc2[nH]cn1
• Canonical SMILES: Cc1cc(C)c(cc1Cn1cncn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H20N6/c1-11-5-12(2)14(6-13(11)7-23-10-18-8-22-23)16-17-15(3-4-19-16)20-9-21-17/h5-6,8-10,16,19H,3-4,7H2,1-2H3,(H,20,21)
• InChIKey: SKLGGRGBKQVYRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20292272
• LogD (pH = 7.4): 1.2556493
• Log P: 1.6548704
• 摩尔折射率: 102.1665 cm^3
• 极化性: 33.778427 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.31
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3