3-cyclohexyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 489632
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ccncc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-21(19-13-23-24-20(19)17-5-2-1-3-6-17)25(15-18-7-4-12-27-18)14-16-8-10-22-11-9-16/h4,7-13,17H,1-3,5-6,14-15H2,(H,23,24)
• InChIKey: GEEHFZOIQVNOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-(2-furylmethyl)-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -2.82
• Polar Surface Area: 75.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.134408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0021076
• LogD (pH = 7.4): 3.1101148
• Log P: 3.111815
• Molar Refractivity: 103.8701 cm^3
• Polarizability: 39.051086 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6