1-[1-(furan-2-yl)ethyl]-4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 456892
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1(nnc(c1)c1c(cc(n2nccc2)cc1)C)C(c1occc1)C
• Canonical SMILES: CC(n1nnc(c1)c1ccc(cc1C)n1cccn1)c1ccco1
• InChI: InChI=1S/C18H17N5O/c1-13-11-15(22-9-4-8-19-22)6-7-16(13)17-12-23(21-20-17)14(2)18-5-3-10-24-18/h3-12,14H,1-2H3
• InChIKey: VUIRYZUFMIRNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-yl)ethyl]-4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(furan-2-yl)ethyl]-4-[2-methyl-4-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• 别名: 1-[1-(2-furyl)ethyl]-4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8537824
• LogD (pH = 7.4): 3.8538396
• Log P: 3.8538404
• 摩尔折射率: 102.9078 cm^3
• 极化性: 36.12249 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 3.01
• LOG S: -4.1
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4