1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazole

• ChemBase编号: 588104
• 分子式: C16H17ClFN5
• 平均质量: 333.7910832
• 单一同位素质量: 333.11565147
• SMILES: n1nc(cn1Cc1cc(n[nH]1)C(C)(C)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: Clc1cc(ccc1F)c1nnn(c1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H17ClFN5/c1-16(2,3)15-7-11(19-21-15)8-23-9-14(20-22-23)10-4-5-13(18)12(17)6-10/h4-7,9H,8H2,1-3H3,(H,19,21)
• InChIKey: HNYYBMLTEMWDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-4-(3-chloro-4-fluorophenyl)-1,2,3-triazole
• 别名: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.486305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.678704
• LogD (pH = 7.4): 4.6796055
• Log P: 4.679617
• 摩尔折射率: 99.5752 cm^3
• 极化性: 34.2188 Å^3
• 极化表面积: 59.39 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: 3.54
• LOG S: -4.66
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4