N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 600759
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)16-10-17(22(3)21-16)19(23)20-11-15-8-13-6-5-7-14(13)9-18(15)24-4/h8-10,12H,5-7,11H2,1-4H3,(H,20,23)
• InChIKey: OVWFIMHYKMIBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylpyrazole-3-carboxamide
• Synonyms: 3-isopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3447268
• LogD (pH = 7.4): 3.3448021
• Log P: 3.344803
• Molar Refractivity: 106.5639 cm^3
• Polarizability: 35.77139 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.21
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5