1-(2-hydroxyethyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 466702
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(ncc(c1)CN1CC(CN(CC1)CCO)O)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC(C1)O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H24N4O2/c22-9-8-19-6-7-20(14-17(23)13-19)11-15-10-18-21(12-15)16-4-2-1-3-5-16/h1-5,10,12,17,22-23H,6-9,11,13-14H2
• InChIKey: ODVHWNIUYRAJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-hydroxyethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(2-hydroxyethyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3442507
• LogD (pH = 7.4): -0.56373626
• Log P: 0.5271437
• 摩尔折射率: 91.2673 cm^3
• 极化性: 35.69813 Å^3
• 极化表面积: 64.76 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: 0.5
• LOG S: -0.93
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 5