5-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 350491
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: c12C(N(Cc3c(c(ccc3OC)F)F)CCc1[nH]cn2)CCC
• Canonical SMILES: CCCC1N(CCc2c1nc[nH]2)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O/c1-3-4-14-17-13(20-10-21-17)7-8-22(14)9-11-15(23-2)6-5-12(18)16(11)19/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,20,21)
• InChIKey: ZAXPNVFYYHQYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,3-difluoro-6-methoxybenzyl)-4-propyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.000333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1433969
• LogD (pH = 7.4): 2.9361315
• Log P: 2.9968936
• 摩尔折射率: 85.4583 cm^3
• 极化性: 32.215317 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: 2.73
• LOG S: -3.88
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5