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

• ChemBase编号: 415939
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(SC)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23N5O2S/c1-21(2)18(25)22-8-9-23-15(12-22)10-14(20-23)11-19-17(24)13-4-6-16(26-3)7-5-13/h4-7,10H,8-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: NWESGTCCFWYRRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94013053
• LogD (pH = 7.4): 0.9401579
• Log P: 0.94015825
• 摩尔折射率: 114.9783 cm^3
• 极化性: 38.969513 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4