1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 712699
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nccnc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)CCc1cnccn1
• InChI: InChI=1S/C20H19N5O3/c26-19(4-2-14-10-21-6-7-22-14)25-8-5-16-15(11-25)20(24-23-16)13-1-3-17-18(9-13)28-12-27-17/h1,3,6-7,9-10H,2,4-5,8,11-12H2,(H,23,24)
• InChIKey: OPXQTVBSXROKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(3-pyrazin-2-ylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068901
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5506008
• LogD (pH = 7.4): 0.5506965
• Log P: 0.5506978
• Molar Refractivity: 100.9732 cm^3
• Polarizability: 39.87461 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.17
• LOG S: -3.11
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 4