N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 503576
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O2/c24-20(18-12-17(22-23-18)14-6-2-1-3-7-14)21-13-16-11-10-15-8-4-5-9-19(15)25-16/h1-9,12,16H,10-11,13H2,(H,21,24)(H,22,23)/t16-/m1/s1
• InChIKey: NDOYSFWTTYTAQS-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0686655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4929807
• LogD (pH = 7.4): 3.4841094
• Log P: 3.4930968
• Molar Refractivity: 96.4952 cm^3
• Polarizability: 37.761955 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: 2.75
• LOG S: -3.98
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4