6-({[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 732347
• 分子式: C13H23ClN4O2
• 平均质量: 302.80032
• 单一同位素质量: 302.15095368
• SMILES: n1(nc(c(c1C)Cl)C)CCNCC1(O)CNCCOC1
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCNCC1(O)CNCCOC1
• InChI: InChI=1S/C13H23ClN4O2/c1-10-12(14)11(2)18(17-10)5-3-15-7-13(19)8-16-4-6-20-9-13/h15-16,19H,3-9H2,1-2H3
• InChIKey: PJQPCWORWXKWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.302387
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.407192
• LogD (pH = 7.4): -2.785155
• Log P: -0.31779146
• 摩尔折射率: 89.8828 cm^3
• 极化性: 30.894411 Å^3
• 极化表面积: 71.34 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: 3
• Log P: 0.52
• LOG S: -0.27
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5