3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea

• ChemBase ID: 409587
• Molecular Formular: C16H19N5O2S2
• Molecular Mass: 377.48436
• Monoisotopic Mass: 377.09801687
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C16H19N5O2S2/c1-24-11-15-19-12(10-25-15)4-6-17-16(22)20-14-5-7-18-21(14)9-13-3-2-8-23-13/h2-3,5,7-8,10H,4,6,9,11H2,1H3,(H2,17,20,22)
• InChIKey: HEILTCGSSHIVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea
• IUPAC Traditional name: 3-[2-(furan-2-ylmethyl)pyrazol-3-yl]-1-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea
• Synonyms: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-N'-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8411897
• LogD (pH = 7.4): 1.841345
• Log P: 1.8413475
• Molar Refractivity: 110.5737 cm^3
• Polarizability: 37.4045 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.86
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 8