N-{1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl}acetamide

• ChemBase编号: 533602
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C(NC(=O)C)CCC)C2
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)NC(=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-3-5-16(21-12(2)25)19(26)24-9-8-15-17(11-24)23-18(22-15)13-6-4-7-14(20)10-13/h4,6-7,10,16H,3,5,8-9,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: OJUNBYJXTMQEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl}acetamide
• IUPAC传统名: N-{1-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopentan-2-yl}acetamide
• 别名: N-(1-{[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}butyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.615911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2226218
• LogD (pH = 7.4): 1.4302747
• Log P: 1.4337713
• 摩尔折射率: 106.3424 cm^3
• 极化性: 37.18411 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5