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

• ChemBase编号: 726573
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(C#N)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H20N6O2/c1-22(2)18(26)23-7-8-24-16(12-23)9-15(21-24)11-20-17(25)14-5-3-13(10-19)4-6-14/h3-6,9H,7-8,11-12H2,1-2H3,(H,20,25)
• InChIKey: OCYAUOIRLXKSRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.33723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16800961
• LogD (pH = 7.4): 0.16803692
• Log P: 0.16803731
• 摩尔折射率: 107.941 cm^3
• 极化性: 35.933247 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.44
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 3