N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 471531
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c[nH]nc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1c[nH]nc1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C18H22N6O/c1-13(2)17-19-7-9-24(17)8-3-6-20-18(25)14-4-5-16(21-10-14)15-11-22-23-12-15/h4-5,7,9-13H,3,6,8H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: SZXIRQZQKYTJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(1H-pyrazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(1H-pyrazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5288543
• LogD (pH = 7.4): 1.3424377
• Log P: 1.500623
• Molar Refractivity: 96.7758 cm^3
• Polarizability: 37.4058 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: 1.15
• LOG S: -2.65
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7