N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 645441
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cnn3c2n(C)cc3)ccc1OC
• InChI: InChI=1S/C17H20N4O3/c1-20-8-9-21-17(20)13(11-19-21)16(22)18-7-6-12-4-5-14(23-2)15(10-12)24-3/h4-5,8-11H,6-7H2,1-3H3,(H,18,22)
• InChIKey: WCDZNYGXZKBJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.253533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8574497
• LogD (pH = 7.4): 1.8574493
• Log P: 1.8574499
• 摩尔折射率: 100.9204 cm^3
• 极化性: 33.925976 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.98
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 6