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

• ChemBase ID: 554459
• Molecular Formular: C18H24F3N5
• Molecular Mass: 367.4118696
• Monoisotopic Mass: 367.19838045
• SMILES: c12n(nc(c1)CNc1c(C(F)(F)F)cccn1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N5/c1-13(2)11-25-7-4-8-26-15(12-25)9-14(24-26)10-23-17-16(18(19,20)21)5-3-6-22-17/h3,5-6,9,13H,4,7-8,10-12H2,1-2H3,(H,22,23)
• InChIKey: IPYGBCSDWBLNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.45653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28434813
• LogD (pH = 7.4): 1.810217
• Log P: 2.9285984
• Molar Refractivity: 108.4367 cm^3
• Polarizability: 35.292828 Å^3
• Polar Surface Area: 45.98 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: 3.52
• LOG S: -3.88
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6