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

• ChemBase编号: 503042
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1c(nn(c1CCOc1ccccc1)C)C1CC1
• Canonical SMILES: Cn1nc(nc1CCOc1ccccc1)C1CC1
• InChI: InChI=1S/C14H17N3O/c1-17-13(15-14(16-17)11-7-8-11)9-10-18-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: DWNRIXCYVBTRPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7869787
• LogD (pH = 7.4): 2.7872725
• Log P: 2.7872763
• 摩尔折射率: 81.2613 cm^3
• 极化性: 26.604403 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.29
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5