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

• ChemBase编号: 379575
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)OCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCOc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-4-27-17-7-5-14(6-8-17)18(25)20-12-15-11-16-13-23(19(26)22(2)3)9-10-24(16)21-15/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: AKEWITXPLPUYSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.861314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51105005
• LogD (pH = 7.4): 0.51107746
• Log P: 0.5110778
• 摩尔折射率: 113.4312 cm^3
• 极化性: 38.457558 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.89
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5