1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 362843
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(nc1)C)C)CN1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1cnn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-15-17(10-19-20(15)2)12-22-9-8-21(13-18(23)14-22)11-16-6-4-3-5-7-16/h3-7,10,18,23H,8-9,11-14H2,1-2H3
• InChIKey: GIIRMOFQZYRQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.609472
• LogD (pH = 7.4): 0.122908026
• Log P: 1.4833217
• 摩尔折射率: 105.279 cm^3
• 极化性: 36.088352 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.19
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4