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

• ChemBase ID: 572290
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(nn(c1)CC)C)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: CCn1nc(c(c1)CNC(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-3-20-10-15(12(2)19-20)9-18-17(21)14-8-13-6-4-5-7-16(13)22-11-14/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: NFFNOBAPMKJPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.735268
• LogD (pH = 7.4): 1.7359201
• Log P: 1.7359284
• Molar Refractivity: 96.0927 cm^3
• Polarizability: 32.45404 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -2.8
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4