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

• ChemBase ID: 516846
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C14H21N5OS/c1-10-7-11(2)19(18-10)9-12-8-13(17-16-12)14(20)15-5-4-6-21-3/h7-8H,4-6,9H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: TYRHICDEROVJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.253772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1456643
• LogD (pH = 7.4): 1.0936354
• Log P: 1.1490986
• Molar Refractivity: 98.3205 cm^3
• Polarizability: 32.112724 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -5.71
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6