N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 764437
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H18N4O4/c1-20-3-4-21-17(20)12(10-19-21)16(22)18-9-11-7-14-15(8-13(11)23-2)25-6-5-24-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,22)
• InChIKey: GUVKIWJETUYPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.173686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2395922
• LogD (pH = 7.4): 1.2395918
• Log P: 1.2395924
• 摩尔折射率: 100.6596 cm^3
• 极化性: 33.916565 Å^3
• 极化表面积: 79.02 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 79.02 Å^2
• 可自由旋转的化学键: 4