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

• ChemBase ID: 674526
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(n[nH]2)c2n(ccc2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H23N7O2/c1-3-25-16(21-22-18(25)27)12-6-9-24(10-7-12)17(26)14-11-13(19-20-14)15-5-4-8-23(15)2/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,19,20)(H,22,27)
• InChIKey: VWMHJNYZKIGTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.319261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0690676
• LogD (pH = 7.4): 1.0640844
• Log P: 1.0691423
• Molar Refractivity: 101.341 cm^3
• Polarizability: 38.59812 Å^3
• Polar Surface Area: 98.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -3.0
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 4