3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 789950
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(n[nH]2)C2CC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-19(17-11-16(21-22-17)13-8-9-13)25-10-4-5-14(12-25)18-23-24-20(28)26(18)15-6-2-1-3-7-15/h1-3,6-7,11,13-14H,4-5,8-10,12H2,(H,21,22)(H,24,28)
• InChIKey: SEVJAMYKSJRVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.117459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1805418
• LogD (pH = 7.4): 2.1729643
• Log P: 2.1807296
• Molar Refractivity: 103.9095 cm^3
• Polarizability: 38.813118 Å^3
• Polar Surface Area: 93.69 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: -0.32
• LOG S: -3.0
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 4