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

• ChemBase编号: 493719
• 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)C(Oc1ccccc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(Oc1ccccc1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-14(27-17-7-5-4-6-8-17)18(25)20-12-15-11-16-13-23(19(26)22(2)3)9-10-24(16)21-15/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: GWIBFEDEYUULBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.048581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54340684
• LogD (pH = 7.4): 0.5434333
• Log P: 0.5434345
• 摩尔折射率: 112.0049 cm^3
• 极化性: 38.671234 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: 0.73
• LOG S: -2.53
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5