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

• ChemBase编号: 719146
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: c12c(n(nc1CO)CC)CCN(C2)C(=O)CSc1nc(cs1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)CSc1scc(n1)C)CC
• InChI: InChI=1S/C15H20N4O2S2/c1-3-19-13-4-5-18(6-11(13)12(7-20)17-19)14(21)9-23-15-16-10(2)8-22-15/h8,20H,3-7,9H2,1-2H3
• InChIKey: AIVYICAJVBMACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: (1-ethyl-5-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.973492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43733484
• LogD (pH = 7.4): 0.4373855
• Log P: 0.43738624
• 摩尔折射率: 103.7937 cm^3
• 极化性: 35.151897 Å^3
• 极化表面积: 71.25 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: 1.3
• LOG S: -2.88
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5