N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide

• ChemBase ID: 515481
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2n[nH]cc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1n[nH]cc1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C18H22N6O/c1-13(2)17-19-9-11-24(17)10-3-7-20-18(25)14-4-5-15(21-12-14)16-6-8-22-23-16/h4-6,8-9,11-13H,3,7,10H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: NMVHHJHMGGJEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(1H-pyrazol-3-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9149795
• LogD (pH = 7.4): 1.7283018
• Log P: 1.8864733
• Molar Refractivity: 96.4038 cm^3
• Polarizability: 37.408474 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.61
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7