1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 680762
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c12c(CN(C(=O)Cc3nc4n(c3)ccs4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C14H15N5O2S/c20-3-1-19-12-9-18(7-10(12)6-15-19)13(21)5-11-8-17-2-4-22-14(17)16-11/h2,4,6,8,20H,1,3,5,7,9H2
• InChIKey: XJBDDMLEUSDTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 2-[5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42291978
• LogD (pH = 7.4): -0.40945593
• Log P: -0.40928155
• 摩尔折射率: 104.304 cm^3
• 极化性: 30.537613 Å^3
• 极化表面积: 75.66 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: 0.25
• LOG S: -3.04
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 4