2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide

• ChemBase编号: 864911
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1(nc(c(c1C)CC(=O)NC(c1nnn[nH]1)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC(c1[nH]nnn1)C
• InChI: InChI=1S/C16H19N7O/c1-10-14(9-15(24)17-11(2)16-18-21-22-19-16)12(3)23(20-10)13-7-5-4-6-8-13/h4-8,11H,9H2,1-3H3,(H,17,24)(H,18,19,21,22)
• InChIKey: DPWJHAASNVKAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[1-(1H-tetrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.050848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17305706
• LogD (pH = 7.4): -0.5374696
• Log P: 0.822707
• 摩尔折射率: 92.8815 cm^3
• 极化性: 34.17019 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.81
• LOG S: -2.26
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5