2-(1H-pyrazol-1-ylmethyl)-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-oxazepane

• ChemBase编号: 611598
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C12H16N6O2/c19-12(11-7-13-16-15-11)17-4-2-6-20-10(8-17)9-18-5-1-3-14-18/h1,3,5,7,10H,2,4,6,8-9H2,(H,13,15,16)
• InChIKey: LECJQTVIGXKUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-(3H-1,2,3-triazole-4-carbonyl)-1,4-oxazepane
• 别名: 2-(1H-pyrazol-1-ylmethyl)-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 6.1300626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84375066
• LogD (pH = 7.4): -1.8844049
• Log P: -0.75464517
• 摩尔折射率: 83.4542 cm^3
• 极化性: 26.625647 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.19
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 3