1-[2-(diethylamino)ethyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 432668
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: N1(C(=O)c2n[nH]cc2)CC(CN(CC1)CCN(CC)CC)O
• Canonical SMILES: CCN(CCN1CCN(CC(C1)O)C(=O)c1n[nH]cc1)CC
• InChI: InChI=1S/C15H27N5O2/c1-3-18(4-2)7-8-19-9-10-20(12-13(21)11-19)15(22)14-5-6-16-17-14/h5-6,13,21H,3-4,7-12H2,1-2H3,(H,16,17)
• InChIKey: HPOARUDNPJPBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(diethylamino)ethyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[2-(diethylamino)ethyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-[2-(diethylamino)ethyl]-4-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 10.395028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5276616
• LogD (pH = 7.4): -2.3354607
• Log P: -0.42838335
• 摩尔折射率: 87.7741 cm^3
• 极化性: 33.196342 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.8
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6