5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 332704
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: Cc1cc(n(n1)Cc1[nH]nc(c1)C(=O)NCCc1scnc1C)C
• InChI: InChI=1S/C16H20N6OS/c1-10-6-11(2)22(21-10)8-13-7-14(20-19-13)16(23)17-5-4-15-12(3)18-9-24-15/h6-7,9H,4-5,8H2,1-3H3,(H,17,23)(H,19,20)
• InChIKey: DTCATSXNZMEEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.252321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.072835
• LogD (pH = 7.4): 1.0209589
• Log P: 1.076599
• Molar Refractivity: 105.5452 cm^3
• Polarizability: 34.535786 Å^3
• Polar Surface Area: 88.49 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: 1.6
• LOG S: -5.97
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6