3-cyclopropyl-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazole

• ChemBase编号: 829217
• 分子式: C11H14N4O2
• 平均质量: 234.25446
• 单一同位素质量: 234.11167571
• SMILES: c1(c2nc(n[nH]2)C2CC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H14N4O2/c1-6-8(5-16-2)9(15-17-6)11-12-10(13-14-11)7-3-4-7/h7H,3-5H2,1-2H3,(H,12,13,14)
• InChIKey: PPGOAOULKSKKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.925811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7334179
• LogD (pH = 7.4): 1.6253573
• Log P: 1.7350019
• 摩尔折射率: 73.8315 cm^3
• 极化性: 23.423235 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.0
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4