N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 452807
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-19-7-8-21-16(19)14(10-18-21)17(22)20(2)11-13-9-12-5-3-4-6-15(12)23-13/h3-8,10,13H,9,11H2,1-2H3
• InChIKey: CGFGMGDYUAHQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-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): 2.1270392
• LogD (pH = 7.4): 2.1270394
• Log P: 2.1270394
• 摩尔折射率: 97.0551 cm^3
• 极化性: 32.5044 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.02
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3