4-(3-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 473515
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCc2c(non2)C(=O)O)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-11-10-12(2)23(20-11)14-7-5-13(6-8-14)17(24)19-9-3-4-15-16(18(25)26)22-27-21-15/h5-8,10H,3-4,9H2,1-2H3,(H,19,24)(H,25,26)
• InChIKey: MAVWOQBVQFYPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-(3-{[4-(3,5-dimethylpyrazol-1-yl)phenyl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-(3-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7994988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34501097
• LogD (pH = 7.4): -1.8658477
• Log P: 1.0617154
• 摩尔折射率: 98.9356 cm^3
• 极化性: 36.420902 Å^3
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.58
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 7