3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-(2,3-dihydro-1H-inden-2-yl)urea

• ChemBase ID: 403056
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(NC(=O)NC2Cc3c(C2)cccc3)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)C1CCCCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5O/c24-18(19-15-10-13-8-4-5-9-14(13)11-15)21-17-20-16(22-23-17)12-6-2-1-3-7-12/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H3,19,20,21,22,23,24)
• InChIKey: ITNVYYYGNLCYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-(2,3-dihydro-1H-inden-2-yl)urea
• IUPAC Traditional name: 3-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-1-(2,3-dihydro-1H-inden-2-yl)urea
• Synonyms: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-N'-(2,3-dihydro-1H-inden-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6727586
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.198421
• LogD (pH = 7.4): 4.0220284
• Log P: 4.201248
• Molar Refractivity: 95.0032 cm^3
• Polarizability: 35.06563 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.17
• LOG S: -5.13
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3