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

• ChemBase编号: 655866
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(OCC)ccc1)C2)c1c[nH]nc1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H19N5O2/c1-2-25-14-5-3-4-12(8-14)18(24)23-7-6-15-16(11-23)22-17(21-15)13-9-19-20-10-13/h3-5,8-10H,2,6-7,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: KLFCAKOMXMTQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-ethoxybenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• IUPAC传统名: 4-[5-(3-ethoxybenzoyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole
• 别名: 5-(3-ethoxybenzoyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1083485
• LogD (pH = 7.4): 1.2163364
• Log P: 1.2179923
• 摩尔折射率: 105.2733 cm^3
• 极化性: 35.805553 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.6
• LOG S: -3.03
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4