N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 661743
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-4-14-8-16(21-20-14)18(22)19-10-12-7-13-5-6-15(23-2)9-17(13)24-11-12/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: MHVRSCUNRXSHHF-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-5-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1788623
• LogD (pH = 7.4): 2.1773186
• Log P: 2.1790104
• Molar Refractivity: 92.3526 cm^3
• Polarizability: 34.85919 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: 2.09
• LOG S: -3.39
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6