N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 636854
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1(nccc1)Cc1cc(C(=O)NCc2c(cc3c(c2)CCC3)OC)ccc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H23N3O2/c1-27-21-13-18-7-3-6-17(18)12-20(21)14-23-22(26)19-8-2-5-16(11-19)15-25-10-4-9-24-25/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,23,26)
• InChIKey: CRAZFVBDWUAWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.855626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7742593
• LogD (pH = 7.4): 3.7743812
• Log P: 3.7743828
• Molar Refractivity: 117.5061 cm^3
• Polarizability: 39.908894 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.86
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6