N-[3-({[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase ID: 746119
• Molecular Formular: C30H31N5O2
• Molecular Mass: 493.59944
• Monoisotopic Mass: 493.24777526
• SMILES: n1n(cc(c1c1ccccc1)CNCc1cc(C(=O)N2CCCC2)cc(NC(=O)C)c1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2cn(nc2c2ccccc2)c2ccccc2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C30H31N5O2/c1-22(36)32-27-17-23(16-25(18-27)30(37)34-14-8-9-15-34)19-31-20-26-21-35(28-12-6-3-7-13-28)33-29(26)24-10-4-2-5-11-24/h2-7,10-13,16-18,21,31H,8-9,14-15,19-20H2,1H3,(H,32,36)
• InChIKey: KVRAEZMYZAEDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-({[(1,3-diphenylpyrazol-4-yl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• Synonyms: N-[3-({[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8858874
• LogD (pH = 7.4): 3.6187224
• Log P: 4.316462
• Molar Refractivity: 148.3203 cm^3
• Polarizability: 57.546837 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -6.58
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8