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

• ChemBase编号: 837126
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1(c(c(cn1)C(NC(=O)C[n+]1noc(c1)[O-])C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C20H19N5O3/c1-13(22-19(26)11-24-12-20(27)28-23-24)17-10-21-25(14(17)2)18-9-5-7-15-6-3-4-8-16(15)18/h3-10,12-13H,11H2,1-2H3,(H-,22,23,26,27)
• InChIKey: GHMQDDKROBDLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-[2-({1-[5-methyl-1-(1-naphthyl)-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: -2.7522497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.802203
• LogD (pH = 7.4): -1.8021516
• Log P: -2.222175
• 摩尔折射率: 135.3929 cm^3
• 极化性: 40.534344 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: 2.0
• LOG S: -3.66
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 6