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

• ChemBase编号: 589974
• 分子式: C17H19F2N3
• 平均质量: 303.3496664
• 单一同位素质量: 303.15470406
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C1CCCC1
• InChI: InChI=1S/C17H19F2N3/c18-11-5-6-13(14(19)9-11)17-20-15-7-8-22(10-16(15)21-17)12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2,(H,20,21)
• InChIKey: PVTCQRDDVOONCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794359
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.82432127
• LogD (pH = 7.4): 2.620335
• Log P: 3.2737086
• 摩尔折射率: 92.2784 cm^3
• 极化性: 31.448175 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.07
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2