3-cyclopropyl-5-[2-(4-methylphenoxymethyl)furan-3-yl]-1H-1,2,4-triazole

• ChemBase编号: 729225
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1c(c2c(occ2)COc2ccc(cc2)C)[nH]nc1C1CC1
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C17H17N3O2/c1-11-2-6-13(7-3-11)22-10-15-14(8-9-21-15)17-18-16(19-20-17)12-4-5-12/h2-3,6-9,12H,4-5,10H2,1H3,(H,18,19,20)
• InChIKey: IVTIOAGUEWEDTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.754062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0010047
• LogD (pH = 7.4): 3.9830031
• Log P: 4.001269
• 摩尔折射率: 94.5526 cm^3
• 极化性: 31.982954 Å^3
• 极化表面积: 63.94 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.81
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5