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

• ChemBase ID: 863367
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H17N5O/c1-21-7-3-5-16(21)14-8-15(20-19-14)17(23)22-10-13(11-22)12-4-2-6-18-9-12/h2-9,13H,10-11H2,1H3,(H,19,20)
• InChIKey: KATUJZNLCZHQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3470745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9512571
• LogD (pH = 7.4): 1.0299875
• Log P: 1.0359503
• Molar Refractivity: 88.0428 cm^3
• Polarizability: 33.876503 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.58
• LOG S: -0.96
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3