1-cyclohexyl-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 758238
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C18H26N6O/c1-14(2)24-13-17(21-22-24)20-18(25)23(16-9-4-3-5-10-16)12-15-8-6-7-11-19-15/h6-8,11,13-14,16H,3-5,9-10,12H2,1-2H3,(H,20,25)
• InChIKey: XILVRLIRIRZOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 1-cyclohexyl-3-(1-isopropyl-1,2,3-triazol-4-yl)-1-(pyridin-2-ylmethyl)urea
• Synonyms: N-cyclohexyl-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N-(pyridin-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.850281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1095073
• LogD (pH = 7.4): 3.1267576
• Log P: 3.1271305
• Molar Refractivity: 109.0801 cm^3
• Polarizability: 36.747772 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -1.74
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5