2-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 684761
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H19N5O3/c25-17(12-24-19(27)16-7-4-10-23(16)13-21-24)22-9-3-5-14(11-22)18(26)15-6-1-2-8-20-15/h1-2,4,6-8,10,13-14H,3,5,9,11-12H2
• InChIKey: ZUERCLNSBYTBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{2-oxo-2-[3-(2-pyridinylcarbonyl)-1-piperidinyl]ethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1134405
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19867639
• LogD (pH = 7.4): 0.19941013
• Log P: 0.1994195
• Molar Refractivity: 97.4182 cm^3
• Polarizability: 36.72925 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.95
• LOG S: -2.37
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 4