3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}pyrrolidine-1-carboxamide

• ChemBase ID: 575893
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cn(nc2)Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23FN6O/c1-14-8-15(2)27(24-14)19-6-7-25(13-19)20(28)23-18-10-22-26(12-18)11-16-4-3-5-17(21)9-16/h3-5,8-10,12,19H,6-7,11,13H2,1-2H3,(H,23,28)
• InChIKey: XXQPEECTLIOEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}pyrrolidine-1-carboxamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1257248
• LogD (pH = 7.4): 2.1284254
• Log P: 2.1285121
• Molar Refractivity: 128.4237 cm^3
• Polarizability: 38.926487 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.64
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4