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

• ChemBase编号: 653162
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CC)CC(CN(Cc2c(n3nccc3)cccc2)CC1)O
• Canonical SMILES: CCC(=O)N1CCN(CC(C1)O)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-2-18(24)21-11-10-20(13-16(23)14-21)12-15-6-3-4-7-17(15)22-9-5-8-19-22/h3-9,16,23H,2,10-14H2,1H3
• InChIKey: ZPUFPBLCNUFYRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0344956
• LogD (pH = 7.4): 0.67020965
• Log P: 1.144676
• 摩尔折射率: 93.8731 cm^3
• 极化性: 36.6009 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: 1.0
• LOG S: -2.45
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4