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

• ChemBase编号: 560400
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)COC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)17(24)21-6-7-22-13(10-21)8-12(19-22)9-18-16(23)15-5-4-14(26-15)11-25-3/h4-5,8H,6-7,9-11H2,1-3H3,(H,18,23)
• InChIKey: XXUMEEZIMQWLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[({[5-(methoxymethyl)-2-thienyl]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: 13.712048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23301104
• LogD (pH = 7.4): 0.23303811
• Log P: 0.23303865
• 摩尔折射率: 110.4605 cm^3
• 极化性: 37.211037 Å^3
• 极化表面积: 79.7 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: 0.04
• LOG S: -3.3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5