N,N-dimethyl-2-({2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 744250
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: c12n(nc(c1)CNC(=O)CSc1oc(nn1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CSc1nnc(o1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H21N7O3S/c1-10-17-18-14(25-10)26-9-13(23)16-7-11-6-12-8-21(15(24)20(2)3)4-5-22(12)19-11/h6H,4-5,7-9H2,1-3H3,(H,16,23)
• InChIKey: CPVKSLXRZAQMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamido}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-({2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamido}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-[({[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}amino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.051153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7620485
• LogD (pH = 7.4): -1.762022
• Log P: -1.7620208
• 摩尔折射率: 108.7939 cm^3
• 极化性: 36.246613 Å^3
• 极化表面积: 109.39 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: 6
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.77
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 5