5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 567499
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c25-21(22-17-10-16(17)13-4-2-1-3-5-13)18-8-14(23-24-18)11-26-15-6-7-19-20(9-15)28-12-27-19/h1-9,16-17H,10-12H2,(H,22,25)(H,23,24)/t16-,17+/m0/s1
• InChIKey: NMQKANPFPZYZQT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.109438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.811869
• LogD (pH = 7.4): 2.8037841
• Log P: 2.8119743
• Molar Refractivity: 101.8465 cm^3
• Polarizability: 38.961864 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -5.93
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6