4-(2,4-difluoro-3-methoxyphenyl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 661680
• 分子式: C16H17F2N5O
• 平均质量: 333.3358864
• 单一同位素质量: 333.14011663
• SMILES: c1(nnn(c1)Cc1n(ccn1)C(C)C)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1nnn(c1)Cc1nccn1C(C)C
• InChI: InChI=1S/C16H17F2N5O/c1-10(2)23-7-6-19-14(23)9-22-8-13(20-21-22)11-4-5-12(17)16(24-3)15(11)18/h4-8,10H,9H2,1-3H3
• InChIKey: HLIHUZGOSQKWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluoro-3-methoxyphenyl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[(1-isopropylimidazol-2-yl)methyl]-1,2,3-triazole
• 别名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1178916
• LogD (pH = 7.4): 2.817687
• Log P: 2.857267
• 摩尔折射率: 95.9371 cm^3
• 极化性: 32.72235 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 2.18
• LOG S: -3.49
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5