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

• ChemBase ID: 418370
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(n(nc(c1)C)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Cc1nn(c(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C16H19N3O2/c1-11-9-14(19(2)18-11)16(20)17-10-13-8-7-12-5-3-4-6-15(12)21-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,20)/t13-/m1/s1
• InChIKey: PWPCBTCUDNQPGC-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7149427
• LogD (pH = 7.4): 1.7150657
• Log P: 1.7150674
• Molar Refractivity: 91.5385 cm^3
• Polarizability: 30.33781 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.54
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3