N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase ID: 838080
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(c2n(nc1)cccc2)C(=O)N[C@@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@H](C2)NC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C16H17N5O3/c1-19-9-14(22)20-8-10(6-13(20)16(19)24)18-15(23)11-7-17-21-5-3-2-4-12(11)21/h2-5,7,10,13H,6,8-9H2,1H3,(H,18,23)/t10-,13+/m1/s1
• InChIKey: UJOCXWIKZQVQJS-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
• Synonyms: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -1.63
• LOG S: -1.5
• Polar Surface Area: 87.02 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.1970925
• LogD (pH = 7.4): -1.1970822
• Log P: -1.1970818
• Molar Refractivity: 95.6963 cm^3
• Polarizability: 32.54661 Å^3
• Polar Surface Area: 87.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.700923
• H Acceptors: 4
• H Donor: 1