2-(methylsulfanyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 512931
• 分子式: C17H17N5OS2
• 平均质量: 371.47978
• 单一同位素质量: 371.08745219
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C17H17N5OS2/c1-24-17-21-13(10-25-17)16(23)20-12-5-4-6-14-11(12)9-19-22(14)15-7-2-3-8-18-15/h2-3,7-10,12H,4-6H2,1H3,(H,20,23)
• InChIKey: DAKWIXMBQKTKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.246297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3445196
• LogD (pH = 7.4): 3.3446343
• Log P: 3.3446357
• 摩尔折射率: 100.4459 cm^3
• 极化性: 37.56434 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3