3-cyclohexyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 411146
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)NC2CCN(C(=O)c3occc3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H26N4O3/c25-19(16-13-21-23-18(16)14-5-2-1-3-6-14)22-15-8-10-24(11-9-15)20(26)17-7-4-12-27-17/h4,7,12-15H,1-3,5-6,8-11H2,(H,21,23)(H,22,25)
• InChIKey: YGKZWFCSXRUHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[1-(2-furoyl)-4-piperidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7646223
• LogD (pH = 7.4): 1.7642211
• Log P: 1.7647401
• Molar Refractivity: 102.2979 cm^3
• Polarizability: 38.043404 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.1
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4