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

• ChemBase ID: 548722
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: n1(ncc(c1)CNCc1cc(C(=O)N2CCCC2)cc(NC(=O)C)c1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2cnn(c2)c2ccccc2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H27N5O2/c1-18(30)27-22-12-19(11-21(13-22)24(31)28-9-5-6-10-28)14-25-15-20-16-26-29(17-20)23-7-3-2-4-8-23/h2-4,7-8,11-13,16-17,25H,5-6,9-10,14-15H2,1H3,(H,27,30)
• InChIKey: BKBQNQSVAZJNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23266579
• LogD (pH = 7.4): 1.8860369
• Log P: 2.2833865
• Molar Refractivity: 123.5561 cm^3
• Polarizability: 46.55029 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -5.68
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7