4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 666531
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(ncc(c1)CN1CC(OCCC1)CN1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H27FN4O/c21-18-4-6-19(7-5-18)25-14-17(12-22-25)13-24-10-3-11-26-20(16-24)15-23-8-1-2-9-23/h4-7,12,14,20H,1-3,8-11,13,15-16H2
• InChIKey: LEPNJXQJQAVVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-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): -1.6524543
• LogD (pH = 7.4): 0.5942433
• Log P: 2.4688313
• 摩尔折射率: 102.349 cm^3
• 极化性: 39.594288 Å^3
• 极化表面积: 33.53 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: 3.11
• LOG S: -3.46
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5