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

• ChemBase ID: 626894
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c1(C(=O)NCCCNc2cnccc2)c[nH]nc1
• Canonical SMILES: O=C(c1cn[nH]c1)NCCCNc1cccnc1
• InChI: InChI=1S/C12H15N5O/c18-12(10-7-16-17-8-10)15-6-2-5-14-11-3-1-4-13-9-11/h1,3-4,7-9,14H,2,5-6H2,(H,15,18)(H,16,17)
• InChIKey: QVEYGNRKWQTTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.018987
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.84074867
• LogD (pH = 7.4): -0.5479489
• Log P: -0.5314675
• Molar Refractivity: 70.7118 cm^3
• Polarizability: 25.356182 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.88
• LOG S: -1.55
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6