N-(5-fluoro-2-methylphenyl)-2-({1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}formamido)propanamide

• ChemBase编号: 737232
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: O=C(C(NC(=O)c1cnn2c1n(C)cc2)C)Nc1cc(F)ccc1C
• InChI: InChI=1S/C17H18FN5O2/c1-10-4-5-12(18)8-14(10)21-15(24)11(2)20-16(25)13-9-19-23-7-6-22(3)17(13)23/h4-9,11H,1-3H3,(H,20,25)(H,21,24)
• InChIKey: OKKSMLAHOFVCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-({1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}formamido)propanamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-({1-methylpyrazolo[1,5-a]imidazol-7-yl}formamido)propanamide
• 别名: N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 摩尔折射率: 102.7398 cm^3
• 极化性: 33.415676 Å^3
• 极化表面积: 80.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.800062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2968307
• LogD (pH = 7.4): 2.2968292
• Log P: 2.296831

Provided by Chembridge

• 极化表面积: 80.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.92