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

• ChemBase ID: 475649
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-{3-[3-(trimethylpyrazol-4-yl)propanamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: 4-(3-{[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.856362
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5794089
• LogD (pH = 7.4): -3.099074
• Log P: -0.33277214
• Molar Refractivity: 98.1297 cm^3
• Polarizability: 31.898134 Å^3
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.41
• LOG S: -2.85
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 8