1-ethyl-4-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 694261
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1cn(nc1)CC
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H23N5O/c1-3-24-12-14(10-20-24)11-23-8-7-17-18(13-23)22-19(21-17)15-5-4-6-16(9-15)25-2/h4-6,9-10,12H,3,7-8,11,13H2,1-2H3,(H,21,22)
• InChIKey: OEPCBDFUFIUWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21730466
• LogD (pH = 7.4): 1.7752994
• Log P: 1.9850727
• 摩尔折射率: 120.1602 cm^3
• 极化性: 38.010586 Å^3
• 极化表面积: 58.97 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: 1.81
• LOG S: -2.2
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5