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

• ChemBase ID: 640109
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C19H22FN5O/c1-24(12-16-9-13-8-14(20)2-4-18(13)22-16)19(26)5-3-15-10-17-11-21-6-7-25(17)23-15/h2,4,8-10,21-22H,3,5-7,11-12H2,1H3
• InChIKey: NDTZFRYUDCWQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9218216
• LogD (pH = 7.4): 0.7519984
• Log P: 1.1905115
• Molar Refractivity: 109.0113 cm^3
• Polarizability: 38.2332 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -2.14
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5