3-(1H-pyrazol-1-ylmethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 861549
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(nccc1)Cc1cc(C(=O)NCc2cc(N3CCCC3)ccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H24N4O/c27-22(20-8-3-7-19(14-20)17-26-13-5-10-24-26)23-16-18-6-4-9-21(15-18)25-11-1-2-12-25/h3-10,13-15H,1-2,11-12,16-17H2,(H,23,27)
• InChIKey: YXCIBFLAHZUGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}benzamide
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-N-[3-(1-pyrrolidinyl)benzyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -4.14
• Polar Surface Area: 50.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.905824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3446827
• LogD (pH = 7.4): 3.436898
• Log P: 3.4382098
• Molar Refractivity: 120.1313 cm^3
• Polarizability: 40.53331 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6