3-cyclopropyl-5-(3-methylphenoxymethyl)-1H-1,2,4-triazole

• ChemBase编号: 794996
• 分子式: C13H15N3O
• 平均质量: 229.2777
• 单一同位素质量: 229.12151212
• SMILES: n1c(n[nH]c1COc1cc(ccc1)C)C1CC1
• Canonical SMILES: Cc1cccc(c1)OCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H15N3O/c1-9-3-2-4-11(7-9)17-8-12-14-13(16-15-12)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,15,16)
• InChIKey: JMXMVLJOFPVVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(3-methylphenoxymethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(3-methylphenoxymethyl)-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.789116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.060478
• LogD (pH = 7.4): 3.0438378
• Log P: 3.060716
• 摩尔折射率: 66.3871 cm^3
• 极化性: 24.843521 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.22
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4