N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase ID: 792497
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C18H21N3O3/c1-23-16-8-12-4-2-3-11(12)7-13(16)9-19-18(22)17-14-10-24-6-5-15(14)20-21-17/h7-8H,2-6,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: UXONMLNMCHPQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.657608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9187522
• LogD (pH = 7.4): 1.8962766
• Log P: 1.9190488
• Molar Refractivity: 92.1701 cm^3
• Polarizability: 33.99701 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.77
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4