N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 712513
• Molecular Formular: C14H19ClN4OS
• Molecular Mass: 326.84486
• Monoisotopic Mass: 326.09680993
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H19ClN4OS/c1-4-5-12-17-11(8-21-12)14(20)16-6-7-19-10(3)13(15)9(2)18-19/h8H,4-7H2,1-3H3,(H,16,20)
• InChIKey: DFTHYPUHSBRQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.524396
• LogD (pH = 7.4): 2.5249248
• Log P: 2.5249317
• Molar Refractivity: 96.0765 cm^3
• Polarizability: 31.987743 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.09
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6