4-{5-[(4,5-dimethylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 532308
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2oc(c(c2)C)C)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C1N(CCc2c1nc[nH]2)Cc1oc(c(c1)C)C)C
• InChI: InChI=1S/C21H27N5O/c1-6-8-26-15(4)19(14(3)24-26)21-20-18(22-12-23-20)7-9-25(21)11-17-10-13(2)16(5)27-17/h6,10,12,21H,1,7-9,11H2,2-5H3,(H,22,23)
• InChIKey: FZWJLZOCHSGVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4,5-dimethylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-{5-[(4,5-dimethylfuran-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethyl-1-(prop-2-en-1-yl)pyrazole
• 别名: 4-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-[(4,5-dimethyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4328399
• LogD (pH = 7.4): 2.4530602
• Log P: 2.533006
• 摩尔折射率: 119.6904 cm^3
• 极化性: 40.411766 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: 2.22
• LOG S: -2.75
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5