5-fluoro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide

• ChemBase ID: 361533
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCc1nn2c(c1)CNCC2)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20FN5O/c1-11-15-7-12(19)3-4-16(15)23(2)17(11)18(25)21-9-13-8-14-10-20-5-6-24(14)22-13/h3-4,7-8,20H,5-6,9-10H2,1-2H3,(H,21,25)
• InChIKey: CSLITILSQLVFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}indole-2-carboxamide
• Synonyms: 5-fluoro-1,3-dimethyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.353651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6081689
• LogD (pH = 7.4): 1.0601543
• Log P: 1.4867548
• Molar Refractivity: 105.3017 cm^3
• Polarizability: 36.03238 Å^3
• Polar Surface Area: 63.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -2.19
• Polar Surface Area: 63.88 Å^2
• Rotatable Bonds: 3