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

• ChemBase编号: 547863
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12C(N(Cc3c(nc[nH]3)C)CCc1[nH]cn2)CCc1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1CCc2c(C1CCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H23N5/c1-14-17(22-12-20-14)11-24-10-9-16-19(23-13-21-16)18(24)8-7-15-5-3-2-4-6-15/h2-6,12-13,18H,7-11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: ZZEXALDEQLHXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.963507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.06872343
• LogD (pH = 7.4): 1.7896726
• Log P: 1.9358662
• 摩尔折射率: 96.0811 cm^3
• 极化性: 36.604443 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.03
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5