N-ethyl-1-methyl-N-(oxan-4-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 862924
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnn2c1n(C)cc2)CC1CCOCC1
• InChI: InChI=1S/C15H22N4O2/c1-3-18(11-12-4-8-21-9-5-12)15(20)13-10-16-19-7-6-17(2)14(13)19/h6-7,10,12H,3-5,8-9,11H2,1-2H3
• InChIKey: SEHLATZGWTYWCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1619288
• LogD (pH = 7.4): 1.1619289
• Log P: 1.1619289
• 摩尔折射率: 91.5652 cm^3
• 极化性: 30.309277 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.9
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4