1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 754499
• Molecular Formular: C14H22N6O3
• Molecular Mass: 322.36288
• Monoisotopic Mass: 322.17533859
• SMILES: c1(NC(=O)N(Cc2nc(no2)CCOC)C)n(ncc1)C(C)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)Nc1ccnn1C(C)C)C
• InChI: InChI=1S/C14H22N6O3/c1-10(2)20-12(5-7-15-20)17-14(21)19(3)9-13-16-11(18-23-13)6-8-22-4/h5,7,10H,6,8-9H2,1-4H3,(H,17,21)
• InChIKey: WTXUWNKWMJASOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 3-(2-isopropylpyrazol-3-yl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylurea
• Synonyms: N'-(1-isopropyl-1H-pyrazol-5-yl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76778716
• LogD (pH = 7.4): 0.7678484
• Log P: 0.7678498
• Molar Refractivity: 97.0481 cm^3
• Polarizability: 31.403643 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -3.02
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 7