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

• ChemBase编号: 661539
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C)cc2)[O-]
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)no[n+]2[O-])Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H19N5O3/c1-16(2,3)14-8-11(17-18-14)9-20(4)15(22)10-5-6-13-12(7-10)19-24-21(13)23/h5-8H,9H2,1-4H3,(H,17,18)
• InChIKey: PCDUIQYKCPBDKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2878376
• LogD (pH = 7.4): 1.2883929
• Log P: 1.2884
• 摩尔折射率: 111.2805 cm^3
• 极化性: 33.690132 Å^3
• 极化表面积: 101.96 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.64
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4