2-(1H-1,2,3-benzotriazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 562509
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1nnc2c1cccc2
• Canonical SMILES: O=C(Cn1nnc2c1cccc2)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C18H16N6O/c1-23-17(11-15(21-23)13-7-3-2-4-8-13)19-18(25)12-24-16-10-6-5-9-14(16)20-22-24/h2-11H,12H2,1H3,(H,19,25)
• InChIKey: QMWNRTAKEMCPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3-benzotriazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-1-yl)-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• 别名: 2-(1H-1,2,3-benzotriazol-1-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.993037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8873887
• LogD (pH = 7.4): 2.887468
• Log P: 2.8874702
• 摩尔折射率: 116.5569 cm^3
• 极化性: 37.78111 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.0
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4