3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-[(3-methylpyridin-4-yl)methyl]urea

• ChemBase ID: 571920
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1c(NC(=O)NCc2c(cncc2)C)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)C1CCCCC1)NCc1ccncc1C
• InChI: InChI=1S/C16H22N6O/c1-11-9-17-8-7-13(11)10-18-16(23)20-15-19-14(21-22-15)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H3,18,19,20,21,22,23)
• InChIKey: IICXVTORRWZXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.675872
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.819074
• LogD (pH = 7.4): 2.9157422
• Log P: 3.1003904
• Molar Refractivity: 90.1527 cm^3
• Polarizability: 32.993664 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.9
• LOG S: -2.67
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 4