4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 852166
• 分子式: C11H16ClN3O3
• 平均质量: 273.71604
• 单一同位素质量: 273.08801907
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C11H16ClN3O3/c1-7-9(12)10(13-14(7)2)11(17)15-3-4-18-6-8(16)5-15/h8,16H,3-6H2,1-2H3
• InChIKey: DRNJGUMTFZAHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.0782995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039718468
• LogD (pH = 7.4): 0.03971913
• Log P: 0.03971923
• 摩尔折射率: 78.4527 cm^3
• 极化性: 25.372583 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -1.58
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1