N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 778275
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H18FN3O2/c21-16-6-4-14(5-7-16)17-11-18(24-23-17)20(25)22-12-13-3-8-19-15(10-13)2-1-9-26-19/h3-8,10-11H,1-2,9,12H2,(H,22,25)(H,23,24)
• InChIKey: RXCOKDPYIZXWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.428252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4987133
• LogD (pH = 7.4): 3.4948328
• Log P: 3.4987838
• Molar Refractivity: 97.565 cm^3
• Polarizability: 37.3999 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -4.32
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4