5-[1-(methoxymethyl)cyclobutyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 681326
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c([nH]nc1C1CCOCC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C13H21N3O2/c1-17-9-13(5-2-6-13)12-14-11(15-16-12)10-3-7-18-8-4-10/h10H,2-9H2,1H3,(H,14,15,16)
• InChIKey: ZJCKMLIWGGYLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclobutyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(methoxymethyl)cyclobutyl]-5-(oxan-4-yl)-2H-1,2,4-triazole
• 别名: 5-[1-(methoxymethyl)cyclobutyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.186399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.699123
• LogD (pH = 7.4): 1.6925681
• Log P: 1.6994157
• 摩尔折射率: 69.7624 cm^3
• 极化性: 26.305412 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.26
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4