3-(1H-pyrazol-1-ylmethyl)-N-[3-(pyridin-2-yl)propyl]benzamide

• ChemBase ID: 637807
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCCc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCc1ccccn1
• InChI: InChI=1S/C19H20N4O/c24-19(21-11-4-9-18-8-1-2-10-20-18)17-7-3-6-16(14-17)15-23-13-5-12-22-23/h1-3,5-8,10,12-14H,4,9,11,15H2,(H,21,24)
• InChIKey: MEIZBKOFRVITAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)-N-[3-(pyridin-2-yl)propyl]benzamide
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)-N-[3-(pyridin-2-yl)propyl]benzamide
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-N-[3-(2-pyridinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2663398
• LogD (pH = 7.4): 2.3132079
• Log P: 2.3138418
• Molar Refractivity: 104.937 cm^3
• Polarizability: 35.53953 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -1.56
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7