4-[5-(2-methylfuran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole

• ChemBase编号: 643968
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2c[nH]nc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C15H15N5O2/c1-9-11(3-5-22-9)15(21)20-4-2-12-13(8-20)19-14(18-12)10-6-16-17-7-10/h3,5-7H,2,4,8H2,1H3,(H,16,17)(H,18,19)
• InChIKey: XDWZTLFYQITMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methylfuran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• IUPAC传统名: 4-[5-(2-methylfuran-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• 别名: 5-(2-methyl-3-furoyl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24901871
• LogD (pH = 7.4): 0.3570065
• Log P: 0.3586625
• 摩尔折射率: 91.7246 cm^3
• 极化性: 30.110836 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.03
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2