2-[4-(cyclopropylmethoxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 607192
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(OCC2CC2)cc1
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1ccc(cc1)OCC1CC1
• InChI: InChI=1S/C16H19N3O/c1-2-11(1)10-20-13-5-3-12(4-6-13)16-18-14-7-8-17-9-15(14)19-16/h3-6,11,17H,1-2,7-10H2,(H,18,19)
• InChIKey: UWBQHXVTQSOGDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.328009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.691283
• LogD (pH = 7.4): 1.0329398
• Log P: 1.8734609
• 摩尔折射率: 88.5429 cm^3
• 极化性: 30.96716 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -1.98
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4