3-(1H-pyrazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 689229
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: N(C(=O)c1cc(c2c[nH]nc2)ccc1)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C22H19N5O/c28-22(20-7-1-6-19(10-20)21-13-25-26-14-21)27(15-17-4-2-8-23-11-17)16-18-5-3-9-24-12-18/h1-14H,15-16H2,(H,25,26)
• InChIKey: QQYSVODOYSJZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-(1H-pyrazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0916636
• LogD (pH = 7.4): 2.2342293
• Log P: 2.236249
• Molar Refractivity: 108.6648 cm^3
• Polarizability: 42.003532 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.46
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6