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

• ChemBase编号: 572769
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H19N5O/c1-23-14-4-2-12(3-5-14)17-20-15-6-7-22(10-16(15)21-17)9-13-8-18-11-19-13/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: DJHJWCTZUQVBJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.223527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5160047
• LogD (pH = 7.4): 1.0151037
• Log P: 1.1634066
• 摩尔折射率: 98.9408 cm^3
• 极化性: 34.409664 Å^3
• 极化表面积: 69.83 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: 0.95
• LOG S: -1.26
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4