4-cyclopropyl-5-[(5-propylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 860754
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12C(N(Cc3oc(cc3)CCC)CCc1[nH]cn2)C1CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCc2c(C1C1CC1)nc[nH]2
• InChI: InChI=1S/C17H23N3O/c1-2-3-13-6-7-14(21-13)10-20-9-8-15-16(19-11-18-15)17(20)12-4-5-12/h6-7,11-12,17H,2-5,8-10H2,1H3,(H,18,19)
• InChIKey: LKROEAIMYRGHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-5-[(5-propylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-cyclopropyl-5-[(5-propylfuran-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-cyclopropyl-5-[(5-propyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.996868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8446088
• LogD (pH = 7.4): 2.3027651
• Log P: 2.5527384
• 摩尔折射率: 83.2963 cm^3
• 极化性: 31.922482 Å^3
• 极化表面积: 45.06 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: 2.66
• LOG S: -3.55
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5