4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 764757
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(O)COCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCOCC(C1)O)C
• InChI: InChI=1S/C13H23N3O2/c1-4-16-11(3)13(10(2)14-16)8-15-5-6-18-9-12(17)7-15/h12,17H,4-9H2,1-3H3
• InChIKey: NWKFEWHHWAZSIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8991808
• LogD (pH = 7.4): -0.22681397
• Log P: 0.18140669
• 摩尔折射率: 83.0309 cm^3
• 极化性: 27.426588 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.87
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3