N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase ID: 472751
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)c1cc2c(cc1)CCC2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21N3O/c1-23(21(25)19-9-8-17-4-2-5-18(17)14-19)15-16-6-10-20(11-7-16)24-13-3-12-22-24/h3,6-14H,2,4-5,15H2,1H3
• InChIKey: VGCYITUCZITSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC Traditional name: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indene-5-carboxamide
• Synonyms: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-5-indanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.089158
• LogD (pH = 7.4): 4.089215
• Log P: 4.0892153
• Molar Refractivity: 100.7853 cm^3
• Polarizability: 38.16911 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.23
• LOG S: -4.38
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4