2-[(2,3-dihydro-1,4-benzodioxin-6-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 562924
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(OCCO3)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)OCCO2)N(C)C
• InChI: InChI=1S/C19H23N5O4/c1-22(2)19(26)23-5-6-24-15(12-23)10-14(21-24)11-20-18(25)13-3-4-16-17(9-13)28-8-7-27-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,20,25)
• InChIKey: MTIAADQSTVMVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(2,3-dihydro-1,4-benzodioxin-6-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.493423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17495409
• LogD (pH = 7.4): -0.17492673
• Log P: -0.17492636
• 摩尔折射率: 113.1768 cm^3
• 极化性: 38.45342 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.4
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3