5-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 756504
• Molecular Formular: C13H13ClF3N5
• Molecular Mass: 331.7240296
• Monoisotopic Mass: 331.08115778
• SMILES: n12nc(cc1CNCC2)CNc1c(C(F)(F)F)cc(cn1)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(F)(F)F)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H13ClF3N5/c14-8-3-11(13(15,16)17)12(19-5-8)20-6-9-4-10-7-18-1-2-22(10)21-9/h3-5,18H,1-2,6-7H2,(H,19,20)
• InChIKey: VLNDGNSTGBAQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 5-chloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(trifluoromethyl)pyridin-2-amine
• Synonyms: 5-chloro-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.275951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25497276
• LogD (pH = 7.4): 1.4186198
• Log P: 1.8453323
• Molar Refractivity: 89.3372 cm^3
• Polarizability: 28.183567 Å^3
• Polar Surface Area: 54.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -2.75
• Polar Surface Area: 54.77 Å^2
• Rotatable Bonds: 4