3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-5-propyl-1,2-oxazole

• ChemBase ID: 575626
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2noc(c2)CCC)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H22N4O2/c1-4-5-14-9-15(18-22-14)16(21)19-7-6-13(10-19)20-12(3)8-11(2)17-20/h8-9,13H,4-7,10H2,1-3H3
• InChIKey: KSMFIXTWNLETNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-5-propyl-1,2-oxazole
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-5-propyl-1,2-oxazole
• Synonyms: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-5-propylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6942317
• LogD (pH = 7.4): 1.6969657
• Log P: 1.6970006
• Molar Refractivity: 95.5747 cm^3
• Polarizability: 31.201225 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -2.08
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4