4-[(1S)-1-cyclohexylethyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 633887
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: n1(c(=O)[nH]nc1C)[C@H](C1CCCCC1)C
• Canonical SMILES: C[C@H](n1c(C)n[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C11H19N3O/c1-8(10-6-4-3-5-7-10)14-9(2)12-13-11(14)15/h8,10H,3-7H2,1-2H3,(H,13,15)/t8-/m0/s1
• InChIKey: VKFOBBBUNRTAGJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S)-1-cyclohexylethyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-[(1S)-1-cyclohexylethyl]-5-methyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-[(1S)-1-cyclohexylethyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.518678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.194672
• LogD (pH = 7.4): 2.1943705
• Log P: 2.194676
• Molar Refractivity: 58.2261 cm^3
• Polarizability: 22.612246 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -3.3
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 2