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

• ChemBase编号: 563267
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H18ClN5O2/c21-16-6-4-5-15(11-16)12-25-13-18(22-23-25)20(28)24-9-10-26(19(27)14-24)17-7-2-1-3-8-17/h1-8,11,13H,9-10,12,14H2
• InChIKey: PUQASJBXBDRPEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6374168
• LogD (pH = 7.4): 2.6374168
• Log P: 2.6374168
• 摩尔折射率: 116.7444 cm^3
• 极化性: 39.791622 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 3.36
• LOG S: -4.33
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4