5-butyl-4-(4-methoxy-2-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 569345
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c12C(c3c(cc(cc3)OC)C)N(CCc1[nH]cn2)CCCC
• Canonical SMILES: CCCCN1CCc2c(C1c1ccc(cc1C)OC)nc[nH]2
• InChI: InChI=1S/C18H25N3O/c1-4-5-9-21-10-8-16-17(20-12-19-16)18(21)15-7-6-14(22-3)11-13(15)2/h6-7,11-12,18H,4-5,8-10H2,1-3H3,(H,19,20)
• InChIKey: HYWUMGLXYZHLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(4-methoxy-2-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-butyl-4-(4-methoxy-2-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-butyl-4-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.939061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5580882
• LogD (pH = 7.4): 3.031354
• Log P: 3.2249112
• 摩尔折射率: 90.0667 cm^3
• 极化性: 34.629032 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.0
• LOG S: -3.95
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5