3,5-dimethyl-1-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase ID: 688877
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-8-12(2)23(21-11)14-6-7-22(10-14)18(24)16-9-15(19-20-16)17-5-4-13(3)25-17/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,20)
• InChIKey: DNAKJJMQWDHCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}pyrazole
• Synonyms: 3,5-dimethyl-1-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Log P: 1.2970213
• Molar Refractivity: 106.0997 cm^3
• Polarizability: 36.137535 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.665164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2939614
• LogD (pH = 7.4): 1.2745963

供应商提供(Chembridge)

• Log P: 0.99
• LOG S: -2.52
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1