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

• ChemBase编号: 484245
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cn(nc2)CC=C)oc2c(c1)cccc2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCc2c(C1c1cc3c(o1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H21N5O/c1-2-8-26-13-15(11-24-26)12-25-9-7-17-20(23-14-22-17)21(25)19-10-16-5-3-4-6-18(16)27-19/h2-6,10-11,13-14,21H,1,7-9,12H2,(H,22,23)
• InChIKey: GEJIDPFBWPEIGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4971666
• LogD (pH = 7.4): 2.4423459
• Log P: 2.5079696
• 摩尔折射率: 116.086 cm^3
• 极化性: 40.88715 Å^3
• 极化表面积: 62.88 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: 1.65
• LOG S: -2.22
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5