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

• ChemBase编号: 379775
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C17H19N5O3/c1-11-4-5-14(25-3)13(8-11)20-15(23)10-18-16(24)12-9-19-22-7-6-21(2)17(12)22/h4-9H,10H2,1-3H3,(H,18,24)(H,20,23)
• InChIKey: BCPWHGIYDKHGTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.980014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.427693
• LogD (pH = 7.4): 1.4276826
• Log P: 1.4276934
• 摩尔折射率: 104.4927 cm^3
• 极化性: 34.396015 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.41
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5