2-[5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 844351
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(CN(C(=O)C3Cc4c(OCC3)cccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O3/c22-7-6-21-16-12-20(11-15(16)10-19-21)18(23)14-5-8-24-17-4-2-1-3-13(17)9-14/h1-4,10,14,22H,5-9,11-12H2
• InChIKey: GDXBLSJPQXJCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-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): 0.74116284
• LogD (pH = 7.4): 0.7412134
• Log P: 0.741214
• 摩尔折射率: 101.1287 cm^3
• 极化性: 34.280666 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.28
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3