4-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl}-1,4-oxazepane

• ChemBase编号: 794665
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(n(nc(c1)CC(C)C)C)CN1CCCOCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)CN1CCOCCC1)C
• InChI: InChI=1S/C14H25N3O/c1-12(2)9-13-10-14(16(3)15-13)11-17-5-4-7-18-8-6-17/h10,12H,4-9,11H2,1-3H3
• InChIKey: ATUSGDDIWSKWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]methyl}-1,4-oxazepane
• 别名: 4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18078423
• LogD (pH = 7.4): 1.390038
• Log P: 1.6674569
• 摩尔折射率: 85.6895 cm^3
• 极化性: 28.717455 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.73
• LOG S: -1.14
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3