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

• ChemBase编号: 724365
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1(ncc(c1)CN1CC(CN(C(=O)C)CC1)O)c1c(Cl)cccc1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-13(23)21-7-6-20(11-15(24)12-21)9-14-8-19-22(10-14)17-5-3-2-4-16(17)18/h2-5,8,10,15,24H,6-7,9,11-12H2,1H3
• InChIKey: NIBWEXGEBZTJOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38153148
• LogD (pH = 7.4): 0.9247641
• Log P: 1.0481848
• 摩尔折射率: 94.051 cm^3
• 极化性: 36.648117 Å^3
• 极化表面积: 61.6 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: 1.41
• LOG S: -2.95
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3