3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase ID: 739346
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1ccnn1Cc1ccco1)C
• InChI: InChI=1S/C17H21N5O2S/c1-3-5-16-20-12(2)14(25-16)10-18-17(23)21-15-7-8-19-22(15)11-13-6-4-9-24-13/h4,6-9H,3,5,10-11H2,1-2H3,(H2,18,21,23)
• InChIKey: BYSKZROGKGABNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3169477
• LogD (pH = 7.4): 2.3181858
• Log P: 2.3182023
• Molar Refractivity: 107.5198 cm^3
• Polarizability: 36.00944 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.12
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7