N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 417626
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1oc(cc1)CSc1ncccn1)C
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-14(12(2)22-21-11)6-9-18-16(23)15-5-4-13(24-15)10-25-17-19-7-3-8-20-17/h3-5,7-8H,6,9-10H2,1-2H3,(H,18,23)(H,21,22)
• InChIKey: XXMWDTMMDDBUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5208782
• LogD (pH = 7.4): 1.5242964
• Log P: 1.5243403
• Molar Refractivity: 99.2827 cm^3
• Polarizability: 36.400425 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.45
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7