N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 690502
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)oc(cc1)Cn1nccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)CCc1scnc1C
• InChI: InChI=1S/C16H18N4O2S/c1-12-15(23-11-17-12)6-9-19(2)16(21)14-5-4-13(22-14)10-20-8-3-7-18-20/h3-5,7-8,11H,6,9-10H2,1-2H3
• InChIKey: XWPIAAIOEHJRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3391099
• LogD (pH = 7.4): 1.3395503
• Log P: 1.3395559
• Molar Refractivity: 99.7762 cm^3
• Polarizability: 32.909954 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.84
• LOG S: -2.33
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6