N-[3-(1H-pyrazol-1-yl)phenyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 635073
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1CC(C(=O)N2CCCC2)CCC1)Nc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H25N5O2/c26-19(23-10-1-2-11-23)16-6-4-12-24(15-16)20(27)22-17-7-3-8-18(14-17)25-13-5-9-21-25/h3,5,7-9,13-14,16H,1-2,4,6,10-12,15H2,(H,22,27)
• InChIKey: ZFHTXCXJUULLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)phenyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)phenyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-3-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6857489
• LogD (pH = 7.4): 1.685805
• Log P: 1.6858064
• Molar Refractivity: 105.1373 cm^3
• Polarizability: 39.747486 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.98
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3