N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 769763
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H22N6O2/c1-12-7-8-16(26-12)14-9-15(22-21-14)18(25)19-10-17-23-20-11-24(17)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,19,25)(H,21,22)
• InChIKey: YUWNJNHTFKOGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.688686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.305908
• LogD (pH = 7.4): 1.2850547
• Log P: 1.3062954
• Molar Refractivity: 98.9243 cm^3
• Polarizability: 37.193485 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -3.05
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5