4-(1H-pyrazol-3-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide

• ChemBase ID: 336632
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCCNc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O/c24-18(21-11-2-10-20-16-3-1-9-19-13-16)15-6-4-14(5-7-15)17-8-12-22-23-17/h1,3-9,12-13,20H,2,10-11H2,(H,21,24)(H,22,23)
• InChIKey: NXHWJBWNNSXWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)-N-[3-(pyridin-3-ylamino)propyl]benzamide
• Synonyms: 4-(1H-pyrazol-3-yl)-N-[3-(3-pyridinylamino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382801
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1922604
• LogD (pH = 7.4): 1.4952173
• Log P: 1.5016081
• Molar Refractivity: 95.476 cm^3
• Polarizability: 36.283688 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.5
• LOG S: -1.97
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7