N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 473327
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC1CC(=O)N(c2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H19N5O3/c1-21-7-8-23-18(21)13(10-19-23)17(25)20-12-9-16(24)22(11-12)14-5-3-4-6-15(14)26-2/h3-8,10,12H,9,11H2,1-2H3,(H,20,25)
• InChIKey: NFHUVANTJJEYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9035927
• LogD (pH = 7.4): 0.9035925
• Log P: 0.90359294
• 摩尔折射率: 104.968 cm^3
• 极化性: 35.586082 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4