N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 724133
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-12(2)20-11-14(9-19-20)17(21)18-10-15-8-7-13-5-3-4-6-16(13)22-15/h3-6,9,11-12,15H,7-8,10H2,1-2H3,(H,18,21)/t15-/m1/s1
• InChIKey: YOGSNBYULRMDRD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4370668
• LogD (pH = 7.4): 2.4370785
• Log P: 2.437079
• Molar Refractivity: 96.2369 cm^3
• Polarizability: 32.25356 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: 2.52
• LOG S: -3.54
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4