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

• ChemBase编号: 490473
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H19N5OS2/c1-20-5-6-22-13(10-20)8-14(19-22)17(23)21(2)9-12-11-25-16(18-12)15-4-3-7-24-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: BUKSJBJQDSZKQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.553735
• LogD (pH = 7.4): 2.0302758
• Log P: 2.0414777
• 摩尔折射率: 121.2027 cm^3
• 极化性: 38.093925 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.59
• LOG S: -3.28
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4