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

• ChemBase编号: 842294
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N5O2/c1-6-19-22(9-1)13-15-12-21(8-2-10-23-15)11-14-3-4-17(24-14)16-5-7-18-20-16/h1,3-7,9,15H,2,8,10-13H2,(H,18,20)
• InChIKey: AXHJMGCUYYSDDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2505435
• LogD (pH = 7.4): 0.52345884
• Log P: 1.3629574
• 摩尔折射率: 101.9232 cm^3
• 极化性: 35.662914 Å^3
• 极化表面积: 72.11 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.19
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5