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

• ChemBase编号: 684129
• 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)C1Oc3c(OC1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O4/c1-22(2)19(26)23-7-8-24-14(11-23)9-13(21-24)10-20-18(25)17-12-27-15-5-3-4-6-16(15)28-17/h3-6,9,17H,7-8,10-12H2,1-2H3,(H,20,25)
• InChIKey: YOWJRRRSCFMDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1,4-benzodioxin-2-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-2-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2,3-dihydro-1,4-benzodioxin-2-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: 12.453002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14259733
• LogD (pH = 7.4): -0.14257362
• Log P: -0.14256966
• 摩尔折射率: 111.7505 cm^3
• 极化性: 38.663406 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: -0.42
• LOG S: -2.96
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3