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

• ChemBase编号: 653582
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(CN(C2)C(=O)CCc2nc(no2)c2ccccc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-9-8-23-15-12-22(11-14(15)10-19-23)17(25)7-6-16-20-18(21-26-16)13-4-2-1-3-5-13/h1-5,10,24H,6-9,11-12H2
• InChIKey: KTJDIOHJYUENLR-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]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 2-[5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8412634
• LogD (pH = 7.4): 0.8413138
• Log P: 0.84131444
• 摩尔折射率: 117.2752 cm^3
• 极化性: 36.05528 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.47
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6