2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 772889
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1nc(sc1)C)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)Cc1csc(n1)C)CC
• InChI: InChI=1S/C17H24N4OS/c1-4-12(5-2)17-14-9-21(7-6-15(14)19-20-17)16(22)8-13-10-23-11(3)18-13/h10,12H,4-9H2,1-3H3,(H,19,20)
• InChIKey: AGGXJALIPBSFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 3-(1-ethylpropyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.375656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.441193
• LogD (pH = 7.4): 2.4429636
• Log P: 2.4429862
• 摩尔折射率: 92.8507 cm^3
• 极化性: 35.088924 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5