N,N-dimethyl-2-({2-[methyl(phenyl)amino]acetamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 602505
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)CN(c1ccccc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CN(c1ccccc1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-22(2)19(27)24-9-10-25-17(13-24)11-15(21-25)12-20-18(26)14-23(3)16-7-5-4-6-8-16/h4-8,11H,9-10,12-14H2,1-3H3,(H,20,26)
• InChIKey: FBLKHSCPVUKOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2403574
• LogD (pH = 7.4): 0.24038486
• Log P: 0.24038538
• 摩尔折射率: 115.4764 cm^3
• 极化性: 39.1235 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5