4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 378163
• 分子式: C21H19ClFN5O2
• 平均质量: 427.8592632
• 单一同位素质量: 427.12113077
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H19ClFN5O2/c22-18-7-2-1-5-16(18)12-28-13-19(24-25-28)21(30)27-9-8-26(20(29)14-27)11-15-4-3-6-17(23)10-15/h1-7,10,13H,8-9,11-12,14H2
• InChIKey: IUSZZTHITAGKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402046
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8466334
• LogD (pH = 7.4): 2.8466334
• Log P: 2.8466334
• 摩尔折射率: 121.7958 cm^3
• 极化性: 41.366165 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: 3.19
• LOG S: -3.48
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5