N-(2,2,7-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 845431
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)NC1c2c(OC(C1)(C)C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)OC(CC2NC(=O)c1cnn2c1[nH]cc2)(C)C
• InChI: InChI=1S/C18H20N4O2/c1-11-4-5-12-14(9-18(2,3)24-15(12)8-11)21-17(23)13-10-20-22-7-6-19-16(13)22/h4-8,10,14,19H,9H2,1-3H3,(H,21,23)
• InChIKey: UWNVUHHOGQIPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,7-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(2,2,7-trimethyl-3,4-dihydro-1-benzopyran-4-yl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(2,2,7-trimethyl-3,4-dihydro-2H-chromen-4-yl)-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.739113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6615586
• LogD (pH = 7.4): 2.6615586
• Log P: 2.6615589
• 摩尔折射率: 101.4703 cm^3
• 极化性: 34.343296 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.64
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 2