1-{2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 761625
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)CN1C(=O)CCCCC1)C2
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C20H23FN4O2/c21-15-6-4-5-14(11-15)20-22-16-8-10-25(12-17(16)23-20)19(27)13-24-9-3-1-2-7-18(24)26/h4-6,11H,1-3,7-10,12-13H2,(H,22,23)
• InChIKey: FATDYMVMEPRYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.658754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0265815
• LogD (pH = 7.4): 1.2342379
• Log P: 1.2377323
• 摩尔折射率: 109.7175 cm^3
• 极化性: 38.299686 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3