5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 321835
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C18H28N6O2/c1-14-11-15(2)24(21-14)13-16-12-17(20-19-16)18(25)22(3)5-4-6-23-7-9-26-10-8-23/h11-12H,4-10,13H2,1-3H3,(H,19,20)
• InChIKey: ICAGQHQHOVIZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.149174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.193696
• LogD (pH = 7.4): 0.09730389
• Log P: 0.22464216
• Molar Refractivity: 113.3389 cm^3
• Polarizability: 37.916073 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -2.46