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

• ChemBase编号: 372678
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c12n(nc(c1)CNC(=O)Cc1sc(nc1C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O2S/c1-11-15(26-12(2)19-11)8-16(24)18-9-13-7-14-10-22(17(25)21(3)4)5-6-23(14)20-13/h7H,5-6,8-10H2,1-4H3,(H,18,24)
• InChIKey: AFUQNHRNRJZULA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66413444
• LogD (pH = 7.4): -0.66225064
• Log P: -0.6622264
• 摩尔折射率: 110.2955 cm^3
• 极化性: 37.503773 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.58
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4