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

• ChemBase编号: 400415
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12n(nc(c1)CNC(=O)CSc1ccncc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CSc1ccncc1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H22N6O2S/c1-21(2)17(25)22-7-8-23-14(11-22)9-13(20-23)10-19-16(24)12-26-15-3-5-18-6-4-15/h3-6,9H,7-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: BZBFEFQWYPLXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.425776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8704319
• LogD (pH = 7.4): -0.7699375
• Log P: -0.76844764
• 摩尔折射率: 111.7974 cm^3
• 极化性: 38.311466 Å^3
• 极化表面积: 83.36 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: -0.99
• LOG S: -2.4
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5