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

• ChemBase编号: 646691
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: [n+]1(c2c(no1)cc(C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C)cc2)[O-]
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C20H19N5O3/c1-12-6-4-5-7-18(12)24-14(3)16(11-21-24)13(2)22-20(26)15-8-9-19-17(10-15)23-28-25(19)27/h4-11,13H,1-3H3,(H,22,26)
• InChIKey: HJAKAVYZWSMLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}carbamoyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-({1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}carbamoyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.068473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7743063
• LogD (pH = 7.4): 1.7743987
• Log P: 1.7744
• 摩尔折射率: 127.4964 cm^3
• 极化性: 40.16602 Å^3
• 极化表面积: 99.89 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: 7
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.51
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4