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

• ChemBase编号: 390964
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(OCO3)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C18H21N5O4/c1-21(2)18(25)22-5-6-23-14(10-22)8-13(20-23)9-19-17(24)12-3-4-15-16(7-12)27-11-26-15/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,24)
• InChIKey: PARRPDZUMZIQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(1,3-benzodioxol-5-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: 14.413844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06485313
• LogD (pH = 7.4): -0.064825796
• Log P: -0.06482541
• 摩尔折射率: 107.9863 cm^3
• 极化性: 36.6218 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: -0.13
• LOG S: -3.11
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3