1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 724183
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCc1cnn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-21-12-17(11-20-21)7-8-19(25)23-10-9-22(14-18(24)15-23)13-16-5-3-2-4-6-16/h2-6,11-12,18,24H,7-10,13-15H2,1H3
• InChIKey: PTVCSANPJBPXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-benzyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1225722
• LogD (pH = 7.4): 0.5846949
• Log P: 1.0650901
• 摩尔折射率: 109.1108 cm^3
• 极化性: 37.68704 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.33
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5