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

• ChemBase编号: 361146
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12n(nc(c1)CNC(=O)C1(C#N)CCOCC1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: N#CC1(CCOCC1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O3/c1-21(2)16(25)22-5-6-23-14(11-22)9-13(20-23)10-19-15(24)17(12-18)3-7-26-8-4-17/h9H,3-8,10-11H2,1-2H3,(H,19,24)
• InChIKey: XJWVKCAXFDYVGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8937607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3171512
• LogD (pH = 7.4): -1.4208071
• Log P: -1.3155718
• 摩尔折射率: 105.4971 cm^3
• 极化性: 35.648308 Å^3
• 极化表面积: 103.49 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: 5
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.7
• 极化表面积: 103.49 Å^2
• 可自由旋转的化学键: 3