4-benzyl-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 441102
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H21N7O/c28-20-25-24-18(27(20)12-14-4-2-1-3-5-14)15-7-10-26(11-8-15)19-16-6-9-21-17(16)22-13-23-19/h1-6,9,13,15H,7-8,10-12H2,(H,25,28)(H,21,22,23)
• InChIKey: ADDZZGATYARNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.498945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4019371
• LogD (pH = 7.4): 2.707612
• Log P: 2.903208
• Molar Refractivity: 106.9166 cm^3
• Polarizability: 40.16139 Å^3
• Polar Surface Area: 89.51 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: 0.84
• LOG S: -2.65
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 4