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

• ChemBase编号: 671471
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: c12n(nc(c1)CNC(=O)CSC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CSCC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C13H21N5O2S/c1-16(2)13(20)17-4-5-18-11(8-17)6-10(15-18)7-14-12(19)9-21-3/h6H,4-5,7-9H2,1-3H3,(H,14,19)
• InChIKey: XEMVVRPFWXTQNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9286863
• LogD (pH = 7.4): -0.9286592
• Log P: -0.92865866
• 摩尔折射率: 94.0291 cm^3
• 极化性: 31.491127 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: -1.02
• LOG S: -1.91
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4