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

• ChemBase编号: 475649
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: n1n(c(c(c1C)CCC(=O)NCCCc1c(non1)C(=O)O)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C15H21N5O4/c1-9-11(10(2)20(3)17-9)6-7-13(21)16-8-4-5-12-14(15(22)23)19-24-18-12/h4-8H2,1-3H3,(H,16,21)(H,22,23)
• InChIKey: ISEJTQONOLHJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-{3-[3-(trimethylpyrazol-4-yl)propanamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-(3-{[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.856362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5794089
• LogD (pH = 7.4): -3.099074
• Log P: -0.33277214
• 摩尔折射率: 98.1297 cm^3
• 极化性: 31.898134 Å^3
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.85
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 8