1-methyl-4-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 621642
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: n1nc2c(n1C)ccc(C(=O)N1CC(=O)N(CC1)C)c2
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C13H15N5O2/c1-16-5-6-18(8-12(16)19)13(20)9-3-4-11-10(7-9)14-15-17(11)2/h3-4,7H,5-6,8H2,1-2H3
• InChIKey: QMYLWNBUXJINLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-methyl-4-(1-methyl-1,2,3-benzotriazole-5-carbonyl)piperazin-2-one
• 别名: 1-methyl-4-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.485413
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3301823
• LogD (pH = 7.4): -0.33018145
• Log P: -0.33018145
• 摩尔折射率: 83.8771 cm^3
• 极化性: 28.075172 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 1