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

• ChemBase ID: 762932
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H19N5O/c1-22-9-3-7-17(22)14-11-15(21-20-14)18(24)23-10-4-6-16(23)13-5-2-8-19-12-13/h2-3,5,7-9,11-12,16H,4,6,10H2,1H3,(H,20,21)
• InChIKey: JOHYTWBUIIMYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6557682
• LogD (pH = 7.4): 1.718627
• Log P: 1.7244256
• Molar Refractivity: 92.4588 cm^3
• Polarizability: 35.717644 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: -0.1
• LOG S: -1.47
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3