N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide

• ChemBase ID: 403412
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n[nH]cc1)c1ncc(C(=O)NCC2CN(CC(C)C)CC2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)11-23-8-6-14(12-23)9-20-18(24)15-3-4-16(19-10-15)17-5-7-21-22-17/h3-5,7,10,13-14H,6,8-9,11-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: PQPMEQUWZMKYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-(1H-pyrazol-3-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.491017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5640789
• LogD (pH = 7.4): -0.5470867
• Log P: 1.8816979
• Molar Refractivity: 95.2693 cm^3
• Polarizability: 37.408222 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.2
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6