N-(butan-2-yl)-2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 335759
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)NC(CC)C)C2
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)C
• InChI: InChI=1S/C17H21FN4O/c1-3-11(2)19-17(23)22-8-7-14-15(10-22)21-16(20-14)12-5-4-6-13(18)9-12/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: GRYFTOPJDQHFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(sec-butyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(sec-butyl)-2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657502
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.978448
• LogD (pH = 7.4): 2.1857483
• Log P: 2.189235
• 摩尔折射率: 97.1848 cm^3
• 极化性: 33.41203 Å^3
• 极化表面积: 61.02 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: 3.01
• LOG S: -4.08
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3