3-[2-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine

• ChemBase ID: 705455
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1(c(CN2CCC(c3cc(n[nH]3)C(C)C)CC2)ccc1)c1cnccc1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C21H27N5/c1-16(2)20-13-21(24-23-20)17-7-11-25(12-8-17)15-19-6-4-10-26(19)18-5-3-9-22-14-18/h3-6,9-10,13-14,16-17H,7-8,11-12,15H2,1-2H3,(H,23,24)
• InChIKey: BSUJNFQOUUKTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 3-(2-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: 3-(2-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3438716
• LogD (pH = 7.4): 2.1979783
• Log P: 3.3708029
• Molar Refractivity: 116.2941 cm^3
• Polarizability: 41.05286 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.0
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5