2-{[(3-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 783291
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1cc(C(=O)C)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)C(=O)C)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-13(25)14-5-4-6-15(9-14)18(26)20-11-16-10-17-12-23(19(27)22(2)3)7-8-24(17)21-16/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,26)
• InChIKey: NOIDRZZDODGLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(3-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(3-acetylbenzoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.251942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13043906
• LogD (pH = 7.4): -0.13041176
• Log P: -0.13041136
• 摩尔折射率: 112.6222 cm^3
• 极化性: 37.840424 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.36
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4