1-(6-hydroxy-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 829900
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)C)CC(CN(Cc2c(Cn3nccc3)cccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-15(23)21-10-9-20(13-18(24)14-21)11-16-5-2-3-6-17(16)12-22-8-4-7-19-22/h2-8,18,24H,9-14H2,1H3
• InChIKey: PYEUGBQMRMGMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6517974
• LogD (pH = 7.4): 0.047884304
• Log P: 0.51065475
• 摩尔折射率: 104.4005 cm^3
• 极化性: 35.84518 Å^3
• 极化表面积: 61.6 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: 0.3
• LOG S: -3.16
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4