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

• ChemBase编号: 546075
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)CN2CCCC2)CC(CN(CC1)CCc1c[nH]nc1)O
• Canonical SMILES: OC1CN(CCc2cn[nH]c2)CCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2/c22-15-11-20(6-3-14-9-17-18-10-14)7-8-21(12-15)16(23)13-19-4-1-2-5-19/h9-10,15,22H,1-8,11-13H2,(H,17,18)
• InChIKey: DJFNQXBFBLCEQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7072787
• LogD (pH = 7.4): -1.5285146
• Log P: -0.75153726
• 摩尔折射率: 90.2969 cm^3
• 极化性: 34.437817 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.65
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5