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

• ChemBase编号: 681508
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c(OCCC)cccc1)Cc1n(ccn1)C
• Canonical SMILES: CCCOc1ccccc1C1N(CCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O/c1-3-12-26-17-7-5-4-6-15(17)20-19-16(22-14-23-19)8-10-25(20)13-18-21-9-11-24(18)2/h4-7,9,11,14,20H,3,8,10,12-13H2,1-2H3,(H,22,23)
• InChIKey: XKNCMAWFSJSFOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86400753
• LogD (pH = 7.4): 2.1082847
• Log P: 2.1697667
• 摩尔折射率: 102.2156 cm^3
• 极化性: 39.182137 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.5
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6