N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 656743
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C19H23N3O3/c1-22(10-16-14-6-4-7-15(14)20-21-16)19(23)13-9-12-5-3-8-17(24-2)18(12)25-11-13/h3,5,8,13H,4,6-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: XIFBEPRRTKPSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9909029
• LogD (pH = 7.4): 1.9916719
• Log P: 1.9916817
• Molar Refractivity: 95.2314 cm^3
• Polarizability: 36.101875 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.37
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4