2-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 826363
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H22N6O2/c25-17(13-24-18(26)16-3-1-8-22(16)14-20-24)21-10-4-15(5-11-21)6-12-23-9-2-7-19-23/h1-3,7-9,14-15H,4-6,10-13H2
• InChIKey: ZIETUAXXNPLATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.611301
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11266238
• LogD (pH = 7.4): 0.112939134
• Log P: 0.112942666
• Molar Refractivity: 107.8225 cm^3
• Polarizability: 36.131123 Å^3
• Polar Surface Area: 75.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.5
• LOG S: -1.81
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 5