4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 674854
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H27FN4O/c21-18-6-4-16(5-7-18)20-17(12-22-23-20)13-25-10-3-11-26-19(15-25)14-24-8-1-2-9-24/h4-7,12,19H,1-3,8-11,13-15H2,(H,22,23)
• InChIKey: WUILBSGRMDAWPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8467991
• LogD (pH = 7.4): 0.75000536
• Log P: 2.7202725
• 摩尔折射率: 102.4389 cm^3
• 极化性: 40.273624 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 3.1
• LOG S: -3.45
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5