N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 444867
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C18H23N5O/c1-13-7-5-6-8-14(13)16(21(2)3)12-19-17(24)15-11-20-23-10-9-22(4)18(15)23/h5-11,16H,12H2,1-4H3,(H,19,24)
• InChIKey: WFQRBFRVCVMWJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2565641
• LogD (pH = 7.4): 1.5142103
• Log P: 2.475964
• 摩尔折射率: 105.9695 cm^3
• 极化性: 35.832703 Å^3
• 极化表面积: 54.57 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.59
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 5