N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 825567
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-12-11-23-15(20-12)8-5-9-18-17(22)14-10-19-21-16(14)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,18,22)(H,19,21)
• InChIKey: POBAPGKTIMCKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4979486
• LogD (pH = 7.4): 2.497085
• Log P: 2.4982984
• Molar Refractivity: 91.6786 cm^3
• Polarizability: 35.571083 Å^3
• Polar Surface Area: 70.67 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: 2.86
• LOG S: -4.02
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6