N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 469519
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1([nH]nc(c1)CNC(=O)C1Cc2c(OC1)cccc2)C1CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H19N3O2/c21-17(13-7-12-3-1-2-4-16(12)22-10-13)18-9-14-8-15(20-19-14)11-5-6-11/h1-4,8,11,13H,5-7,9-10H2,(H,18,21)(H,19,20)
• InChIKey: FFRSOOVLRHLKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.639643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8287544
• LogD (pH = 7.4): 1.8288751
• Log P: 1.8288767
• Molar Refractivity: 83.3575 cm^3
• Polarizability: 31.810045 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -2.97
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4