1-ethyl-5-{[4-(3-phenyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 483124
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(C2N(Cc3ncnn3CC)CCc3c2nc[nH]3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1c1c[nH]nc1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H22N8/c1-2-28-17(22-13-25-28)11-27-9-8-16-19(23-12-21-16)20(27)15-10-24-26-18(15)14-6-4-3-5-7-14/h3-7,10,12-13,20H,2,8-9,11H2,1H3,(H,21,23)(H,24,26)
• InChIKey: FMCPACTWNGQVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[4-(3-phenyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{[4-(3-phenyl-1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2,4-triazole
• 别名: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-phenyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.0038623
• LogD (pH = 7.4): 1.7339067
• Log P: 1.7783096
• 摩尔折射率: 119.906 cm^3
• 极化性: 41.692577 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.921938
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 1.12
• LOG S: -1.88
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5