3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 623608
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(n[nH]c2)C2CCCCC2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H30N6O/c1-2-25-18(22-23-19(25)26)15-8-10-24(11-9-15)13-16-12-20-21-17(16)14-6-4-3-5-7-14/h12,14-15H,2-11,13H2,1H3,(H,20,21)(H,23,26)
• InChIKey: NCWVCDFZHFQONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.518902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08054162
• LogD (pH = 7.4): 1.6729444
• Log P: 2.780781
• Molar Refractivity: 102.6309 cm^3
• Polarizability: 38.9368 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.34
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 5