1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(4-methylphenyl)sulfanyl]propan-1-one

• ChemBase编号: 707157
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c12c(CN(C(=O)C(Sc3ccc(cc3)C)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C(Sc1ccc(cc1)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-3-5-15(6-4-12)23-13(2)17(22)19-10-14-9-18-20(7-8-21)16(14)11-19/h3-6,9,13,21H,7-8,10-11H2,1-2H3
• InChIKey: OCLNAYBGBDSHDP-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-[(4-methylphenyl)sulfanyl]propan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(4-methylphenyl)sulfanyl]propan-1-one
• 别名: 2-[5-{2-[(4-methylphenyl)thio]propanoyl}-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6241161
• LogD (pH = 7.4): 1.6241665
• Log P: 1.6241671
• 摩尔折射率: 104.4402 cm^3
• 极化性: 35.446495 Å^3
• 极化表面积: 58.36 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: 1.5
• LOG S: -2.9
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5