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

• ChemBase编号: 476221
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1([nH]nc(c1)CN1CC(O)COCC1)C(C)(C)C
• Canonical SMILES: OC1COCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C13H23N3O2/c1-13(2,3)12-6-10(14-15-12)7-16-4-5-18-9-11(17)8-16/h6,11,17H,4-5,7-9H2,1-3H3,(H,14,15)
• InChIKey: ZSXDRIBIBFSOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08099454
• LogD (pH = 7.4): 0.88561755
• Log P: 0.9165205
• 摩尔折射率: 71.3463 cm^3
• 极化性: 27.584234 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 1.35
• LOG S: -1.19
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3