3-cyclopropyl-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase ID: 755796
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H22N4O2S/c1-23-12-15(11-21-23)13-24(17-6-7-17)20(25)22-16-4-8-19(9-5-16)27-14-18-3-2-10-26-18/h2-5,8-12,17H,6-7,13-14H2,1H3,(H,22,25)
• InChIKey: ANTLSWKOVRYVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC Traditional name: 3-cyclopropyl-1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[(1-methylpyrazol-4-yl)methyl]urea
• Synonyms: N-cyclopropyl-N'-{4-[(2-furylmethyl)thio]phenyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0958316
• LogD (pH = 7.4): 3.0959105
• Log P: 3.095912
• Molar Refractivity: 120.0839 cm^3
• Polarizability: 40.645775 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.42
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7