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

• ChemBase编号: 752887
• 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)c1ccc(N(C)C)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CN(c1ccc(cc1)C(=O)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H26N6O2/c1-22(2)16-7-5-14(6-8-16)18(26)20-12-15-11-17-13-24(19(27)23(3)4)9-10-25(17)21-15/h5-8,11H,9-10,12-13H2,1-4H3,(H,20,26)
• InChIKey: SMMUCGTZYXCIHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.50602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41580024
• LogD (pH = 7.4): 0.41993204
• Log P: 0.419985
• 摩尔折射率: 116.648 cm^3
• 极化性: 38.908115 Å^3
• 极化表面积: 73.71 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.64
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4