4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one

• ChemBase编号: 353026
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H16ClN5O2/c1-11-9-24(14-4-2-3-13(19)8-14)17(25)10-23(11)18(26)12-5-6-15-16(7-12)21-22-20-15/h2-8,11H,9-10H2,1H3,(H,20,21,22)
• InChIKey: WCZFUYADHJKFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• 别名: 4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1-(3-chlorophenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.223877
• LogD (pH = 7.4): 2.162641
• Log P: 2.2247207
• 摩尔折射率: 97.6623 cm^3
• 极化性: 37.758976 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2