3-{2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 418560
• 分子式: C17H15F2N5O3
• 平均质量: 375.3295064
• 单一同位素质量: 375.11429581
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2nc([nH]c2CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H15F2N5O3/c18-9-1-2-10(11(19)5-9)16-21-12-3-4-23(7-13(12)22-16)15(26)8-24-14(25)6-20-17(24)27/h1-2,5H,3-4,6-8H2,(H,20,27)(H,21,22)
• InChIKey: WOYVXIHMIBEWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.196255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4977094
• LogD (pH = 7.4): -0.38110238
• Log P: -0.3793143
• 摩尔折射率: 99.5201 cm^3
• 极化性: 33.868446 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.13
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3