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

• ChemBase ID: 526731
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H23N5OS/c1-5-14-12(3)22-23(13(14)4)9-8-19-18(24)16-10-15(20-21-16)17-7-6-11(2)25-17/h6-7,10H,5,8-9H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: PJOTXYHSHOYIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9933195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.24366
• LogD (pH = 7.4): 3.2356339
• Log P: 3.2463343
• Molar Refractivity: 112.6842 cm^3
• Polarizability: 38.56794 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.19
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6