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

• ChemBase编号: 838409
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(c1nnc(cc1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C18H19N5O/c1-12-3-8-17(22-21-12)23-10-9-15-16(11-23)20-18(19-15)13-4-6-14(24-2)7-5-13/h3-8H,9-11H2,1-2H3,(H,19,20)
• InChIKey: FRBOORBXTLYGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-6-methylpyridazine
• IUPAC传统名: 3-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-6-methylpyridazine
• 别名: 2-(4-methoxyphenyl)-5-(6-methylpyridazin-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.315476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3235687
• LogD (pH = 7.4): 1.8806294
• Log P: 1.8954371
• 摩尔折射率: 105.0055 cm^3
• 极化性: 35.347054 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3