3-(1H-pyrazol-1-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase ID: 620333
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCNc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O/c24-18(21-10-9-20-17-6-2-7-19-13-17)16-5-1-4-15(12-16)14-23-11-3-8-22-23/h1-8,11-13,20H,9-10,14H2,(H,21,24)
• InChIKey: HLCGXVUCRBAQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-N-[2-(3-pyridinylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98013735
• LogD (pH = 7.4): 1.2513388
• Log P: 1.256722
• Molar Refractivity: 105.675 cm^3
• Polarizability: 34.83935 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.17
• LOG S: -2.71
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7