N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 645671
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(C(=O)N(CCCCN2CCOCC2)C)c[nH]nc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1)CCCCN1CCOCC1
• InChI: InChI=1S/C13H22N4O2/c1-16(13(18)12-10-14-15-11-12)4-2-3-5-17-6-8-19-9-7-17/h10-11H,2-9H2,1H3,(H,14,15)
• InChIKey: YGCPWMIFEWJJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.981204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8722903
• LogD (pH = 7.4): -0.31457782
• Log P: -0.047111284
• Molar Refractivity: 75.2208 cm^3
• Polarizability: 28.062376 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -1.79
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6