N-benzyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 444163
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: n1(c(c(cn1)C(=O)NCc1ccccc1)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccco1)NCc1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-14-16(19(26)22-12-15-6-3-2-4-7-15)13-23-25(14)20-21-10-9-17(24-20)18-8-5-11-27-18/h2-11,13H,12H2,1H3,(H,22,26)
• InChIKey: RKWTXTHPEWWLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• Synonyms: N-benzyl-1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.906004
• LogD (pH = 7.4): 2.9060128
• Log P: 2.906013
• Molar Refractivity: 101.9225 cm^3
• Polarizability: 38.817806 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.95
• LOG S: -5.69
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5