3-[1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)piperidin-2-yl]pyridine

• ChemBase ID: 777809
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)20-23-9-11-26(20)14-17-12-18(25-24-17)21(28)27-10-4-3-7-19(27)16-6-5-8-22-13-16/h5-6,8-9,11-13,15,19H,3-4,7,10,14H2,1-2H3,(H,24,25)
• InChIKey: MKRARBWRGLPXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-(1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-2-yl)pyridine
• Synonyms: 3-[1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.48287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4642035
• LogD (pH = 7.4): 2.3448923
• Log P: 2.4944737
• Molar Refractivity: 108.4968 cm^3
• Polarizability: 40.768574 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -5.57
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4