N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 475148
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N5O/c1-23(12-13-24-10-8-16-4-2-3-5-19(16)24)20(26)7-6-17-14-18-15-21-9-11-25(18)22-17/h2-5,8,10,14,21H,6-7,9,11-13,15H2,1H3
• InChIKey: SHSXYTXHRYFWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68360084
• LogD (pH = 7.4): 0.99021924
• Log P: 1.4287323
• Molar Refractivity: 113.2905 cm^3
• Polarizability: 40.439934 Å^3
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.66
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 6