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

• ChemBase编号: 834084
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(c2c([nH]cn2)CC1)c1occc1)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCc2c(C1c1ccco1)nc[nH]2
• InChI: InChI=1S/C21H21N5O2/c1-27-16-6-4-15(5-7-16)26-11-9-22-19(26)13-25-10-8-17-20(24-14-23-17)21(25)18-3-2-12-28-18/h2-7,9,11-12,14,21H,8,10,13H2,1H3,(H,23,24)
• InChIKey: XGQQBOINQFXLLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9227363
• LogD (pH = 7.4): 1.9609395
• Log P: 2.0086415
• 摩尔折射率: 115.4308 cm^3
• 极化性: 40.869938 Å^3
• 极化表面积: 72.11 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.06
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5