3-chloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 398211
• Molecular Formular: C14H15ClF3N5
• Molecular Mass: 345.7506096
• Monoisotopic Mass: 345.09680785
• SMILES: n12nc(cc1CNCCC2)CNc1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1NCc1nn2c(c1)CNCCC2)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3N5/c15-12-4-9(14(16,17)18)6-20-13(12)21-7-10-5-11-8-19-2-1-3-23(11)22-10/h4-6,19H,1-3,7-8H2,(H,20,21)
• InChIKey: RRPHUPBRBCTTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 3-chloro-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.414974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9864749
• LogD (pH = 7.4): 0.648088
• Log P: 1.905292
• Molar Refractivity: 94.2026 cm^3
• Polarizability: 30.003822 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: 2.44
• LOG S: -2.8
• Polar Surface Area: 54.77 Å^2
• Rotatable Bonds: 4