4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 579949
• 分子式: C16H24ClN5O
• 平均质量: 337.84766
• 单一同位素质量: 337.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCOC(C1)Cn1cccn1)Cl)C
• InChI: InChI=1S/C16H24ClN5O/c1-3-15-14(16(17)20(2)19-15)12-21-7-5-9-23-13(10-21)11-22-8-4-6-18-22/h4,6,8,13H,3,5,7,9-12H2,1-2H3
• InChIKey: CXVYDKSZBVSZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17296803
• LogD (pH = 7.4): 1.3710048
• Log P: 1.6242713
• 摩尔折射率: 114.1309 cm^3
• 极化性: 35.13095 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.71
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5