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

• ChemBase编号: 456295
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C2N(Cc3c(oc4c3cccc4)CC)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: CCc1oc2c(c1CN1CCc3c(C1c1cnn(c1)C)nc[nH]3)cccc2
• InChI: InChI=1S/C21H23N5O/c1-3-18-16(15-6-4-5-7-19(15)27-18)12-26-9-8-17-20(23-13-22-17)21(26)14-10-24-25(2)11-14/h4-7,10-11,13,21H,3,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: GJGILNOZTMSMOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2175391
• LogD (pH = 7.4): 2.448145
• Log P: 2.5788023
• 摩尔折射率: 116.7195 cm^3
• 极化性: 40.96362 Å^3
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.39
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 4