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

• ChemBase ID: 649706
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-24-10-5-8-19(24)17-12-18(23-22-17)20(26)25-11-4-7-16(13-25)27-14-15-6-2-3-9-21-15/h2-3,5-6,8-10,12,16H,4,7,11,13-14H2,1H3,(H,22,23)
• InChIKey: CBCYHGHTUZXZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 2-[({1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• Synonyms: 2-{[(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.05
• LOG S: -1.92
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.7507114
• LogD (pH = 7.4): 1.7540467
• Log P: 1.758922
• Molar Refractivity: 102.9801 cm^3
• Polarizability: 40.09101 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.345862
• H Acceptors: 4
• H Donor: 1