N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]pyrazolo[1,5-a]pyridine-2-carboxamide

• ChemBase ID: 421304
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c1(nn2c(c1)cccc2)C(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: O=C(c1cc2n(n1)cccc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C15H15N5O3/c21-13-7-16-15(23)12-5-9(8-19(12)13)17-14(22)11-6-10-3-1-2-4-20(10)18-11/h1-4,6,9,12H,5,7-8H2,(H,16,23)(H,17,22)/t9-,12+/m1/s1
• InChIKey: OAVRSULHAOCSCA-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]pyrazolo[1,5-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]pyrazolo[1,5-a]pyridine-2-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.784705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0349106
• LogD (pH = 7.4): -1.0350661
• Log P: -1.0349076
• Molar Refractivity: 90.4276 cm^3
• Polarizability: 30.718256 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -2.6
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 2