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

• ChemBase编号: 468489
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1[nH]c(cc1)CC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O/c1-2-12-4-6-16(22-12)19(26)25-8-7-15-17(10-25)24-18(23-15)13-5-3-11(20)9-14(13)21/h3-6,9,22H,2,7-8,10H2,1H3,(H,23,24)
• InChIKey: MSHVZNWBTDAEEO-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]-5-ethyl-1H-pyrrole
• IUPAC传统名: 2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5-ethyl-1H-pyrrole
• 别名: 2-(2,4-difluorophenyl)-5-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.270855
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.603706
• LogD (pH = 7.4): 2.7202682
• Log P: 2.7220445
• 摩尔折射率: 105.1169 cm^3
• 极化性: 35.31078 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.68
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3