1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 416811
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(CN(C2)C(=O)CN2Cc3c(OCC2)cccc3)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O3/c23-7-5-22-16-12-21(11-15(16)9-19-22)18(24)13-20-6-8-25-17-4-2-1-3-14(17)10-20/h1-4,9,23H,5-8,10-13H2
• InChIKey: SRGZQKNSECFSDP-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-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
• 别名: 2-[5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0462577
• LogD (pH = 7.4): -0.1976759
• Log P: -0.16270122
• 摩尔折射率: 105.0355 cm^3
• 极化性: 35.807842 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.01
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4