N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 847567
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O2S/c1-4-5-15-19-14(11-26-15)16(24)18-9-12-8-13-10-22(17(25)21(2)3)6-7-23(13)20-12/h8,11H,4-7,9-10H2,1-3H3,(H,18,24)
• InChIKey: DURCLXKLCSBWHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6247236
• LogD (pH = 7.4): 0.62475306
• Log P: 0.6247535
• 摩尔折射率: 110.7244 cm^3
• 极化性: 37.391205 Å^3
• 极化表面积: 83.36 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: 0.4
• LOG S: -2.29
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5