4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 383358
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1n(cc(n1)CN1CC(Cn2nccc2)OCCC1)c1ccccc1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-2-6-17(7-3-1)24-13-16(20-21-24)12-22-9-5-11-25-18(14-22)15-23-10-4-8-19-23/h1-4,6-8,10,13,18H,5,9,11-12,14-15H2
• InChIKey: BUVARWQZMXXNDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6011025
• LogD (pH = 7.4): 1.7517582
• Log P: 1.8318645
• 摩尔折射率: 107.3997 cm^3
• 极化性: 37.22572 Å^3
• 极化表面积: 61.0 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: 0
• Log P: 2.15
• LOG S: -2.5
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5