1-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 775075
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-13(22)21-8-7-20(11-16(23)12-21)10-15-9-18-19-17(15)14-5-3-2-4-6-14/h9,14,16,23H,2-8,10-12H2,1H3,(H,18,19)
• InChIKey: IUZICPDSMIAEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• 极化性: 34.74017 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.315755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69751394
• LogD (pH = 7.4): 0.7312055
• Log P: 0.90737796
• 摩尔折射率: 90.3656 cm^3

Provided by Chembridge

• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.55