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

• ChemBase编号: 715214
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C1N(C)CCCCC1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C20H24F2N4O/c1-25-9-4-2-3-5-18(25)20(27)26-10-8-16-17(12-26)24-19(23-16)14-7-6-13(21)11-15(14)22/h6-7,11,18H,2-5,8-10,12H2,1H3,(H,23,24)
• InChIKey: NHHUYQKUCRTNOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.272513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16981687
• LogD (pH = 7.4): 1.6723186
• Log P: 2.5442905
• 摩尔折射率: 110.0537 cm^3
• 极化性: 38.283962 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2