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

• ChemBase ID: 783691
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-26-20-9-5-3-7-16(20)17-11-18(24-23-17)21(25)22-12-14-10-15-6-2-4-8-19(15)27-13-14/h2-9,11,14H,10,12-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: XMFMIWFRPSTYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.184376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9355142
• LogD (pH = 7.4): 2.9287086
• Log P: 2.9356115
• Molar Refractivity: 103.2974 cm^3
• Polarizability: 40.35436 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.86
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5