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

• ChemBase编号: 351436
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H21N7O2S/c1-21(2)17(26)23-3-4-24-14(11-23)7-12(20-24)9-18-15(25)8-13-10-22-5-6-27-16(22)19-13/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,25)
• InChIKey: RZBQMOQTCHTMSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5155938
• LogD (pH = 7.4): -0.50221187
• Log P: -0.50203824
• 摩尔折射率: 123.3532 cm^3
• 极化性: 37.874302 Å^3
• 极化表面积: 87.77 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: -0.07
• LOG S: -3.27
• 极化表面积: 87.77 Å^2
• 可自由旋转的化学键: 4