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

• ChemBase编号: 730478
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12n(nc(c1)CNc1nc3c(s1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1nc2c(s1)cccc2)N(C)C
• InChI: InChI=1S/C17H20N6OS/c1-21(2)17(24)22-7-8-23-13(11-22)9-12(20-23)10-18-16-19-14-5-3-4-6-15(14)25-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: LOIYUHUJRBXNJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5320499
• LogD (pH = 7.4): 1.534843
• Log P: 1.5348788
• 摩尔折射率: 108.9821 cm^3
• 极化性: 37.65815 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.09
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3