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

• ChemBase编号: 696777
• 分子式: C22H21ClFN5O2
• 平均质量: 441.8858432
• 单一同位素质量: 441.13678084
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H21ClFN5O2/c1-15(30)16-3-6-19(7-4-16)27-8-10-28(11-9-27)22(31)21-14-29(26-25-21)13-17-2-5-18(24)12-20(17)23/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: VPPRTEHQKSUIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4710784
• LogD (pH = 7.4): 3.4711785
• Log P: 3.4711797
• 摩尔折射率: 128.4034 cm^3
• 极化性: 43.185062 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.96
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5