4-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 506751
• 分子式: C20H19ClFN5O2
• 平均质量: 415.8485632
• 单一同位素质量: 415.12113077
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H19ClFN5O2/c21-18-11-15(22)2-1-14(18)12-27-13-19(23-24-27)20(29)26-9-7-25(8-10-26)16-3-5-17(28)6-4-16/h1-6,11,13,28H,7-10,12H2
• InChIKey: UTXFAXOPDJNRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 4-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol
• 别名: 4-(4-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.298345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5803673
• LogD (pH = 7.4): 3.6090097
• Log P: 3.609967
• 摩尔折射率: 119.9815 cm^3
• 极化性: 40.07349 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.4
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4