N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 855485
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-4-16-15(10-20-21-16)18(22)19-9-12-7-13-5-6-14(23-2)8-17(13)24-11-12/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FERZVSGEVZMGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.610491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2588546
• LogD (pH = 7.4): 2.258742
• Log P: 2.2590094
• Molar Refractivity: 92.4751 cm^3
• Polarizability: 34.85783 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -4.2
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6