3-(2-methoxyphenyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 390803
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CCc1c(OC)cccc1)c1c[nH]nc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H21N5O2/c1-26-17-5-3-2-4-13(17)6-7-18(25)24-9-8-15-16(12-24)23-19(22-15)14-10-20-21-11-14/h2-5,10-11H,6-9,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: MLDDXLYZPAUCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(2-methoxyphenyl)propanoyl]-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: 11.113623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1762218
• LogD (pH = 7.4): 1.2842616
• Log P: 1.2859184
• 摩尔折射率: 109.1771 cm^3
• 极化性: 37.86064 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5