3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methylurea

• ChemBase ID: 424114
• Molecular Formular: C19H23FN6O
• Molecular Mass: 370.4239232
• Monoisotopic Mass: 370.19173761
• SMILES: n1c(NC(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)[nH]nc1C1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)Nc1[nH]nc(n1)C1CCCCC1)C
• InChI: InChI=1S/C19H23FN6O/c1-26(11-15-10-13-9-14(20)7-8-16(13)21-15)19(27)23-18-22-17(24-25-18)12-5-3-2-4-6-12/h7-10,12,21H,2-6,11H2,1H3,(H2,22,23,24,25,27)
• InChIKey: UXDWDGVAVGTXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methylurea
• IUPAC Traditional name: 3-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methylurea
• Synonyms: N'-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.668275
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.2088785
• LogD (pH = 7.4): 4.0310197
• Log P: 4.2117343
• Molar Refractivity: 103.3455 cm^3
• Polarizability: 38.81665 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.05
• LOG S: -5.36
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4