N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 414831
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(C(=O)N(CCCn2nccc2)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)CCCn1cccn1
• InChI: InChI=1S/C17H19N5O2S/c1-21(10-4-12-22-11-3-9-20-22)16(23)15-6-5-14(24-15)13-25-17-18-7-2-8-19-17/h2-3,5-9,11H,4,10,12-13H2,1H3
• InChIKey: MAQPWFDICURSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3891021
• LogD (pH = 7.4): 1.3893046
• Log P: 1.3893071
• Molar Refractivity: 109.241 cm^3
• Polarizability: 36.55603 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -2.55
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 8