N-[2-(morpholin-4-yl)butyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 634767
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-2-13(22-7-9-24-10-8-22)12-19-17(23)16-11-15(20-21-16)14-5-3-4-6-18-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: YBMOTTZQDUGDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)butyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)butyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-morpholin-4-ylbutyl)-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.85942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18354277
• LogD (pH = 7.4): 1.1476693
• Log P: 1.2122424
• Molar Refractivity: 91.8697 cm^3
• Polarizability: 36.25817 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: -2.13
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6