3-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 788391
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(c(cn1)C(NC(=O)C[n+]1noc(c1)[O-])C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H19N5O3/c1-11-6-4-5-7-15(11)22-13(3)14(8-18-22)12(2)19-16(23)9-21-10-17(24)25-20-21/h4-8,10,12H,9H2,1-3H3,(H-,19,20,23,24)
• InChIKey: ZLCMCRHFHOGAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[({1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-[2-({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}amino)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7522495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2782633
• LogD (pH = 7.4): -2.2782092
• Log P: -2.7547896
• 摩尔折射率: 123.9839 cm^3
• 极化性: 34.83494 Å^3
• 极化表面积: 99.89 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: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.83
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 6