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

• ChemBase ID: 772060
• Molecular Formular: C17H22F3N5
• Molecular Mass: 353.3852896
• Monoisotopic Mass: 353.18273039
• SMILES: c12n(nc(c1)CNc1ncc(C(F)(F)F)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N5/c1-2-6-24-7-3-8-25-15(12-24)9-14(23-25)11-22-16-5-4-13(10-21-16)17(18,19)20/h4-5,9-10H,2-3,6-8,11-12H2,1H3,(H,21,22)
• InChIKey: HUAXXYGENSKFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.765425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.611052
• LogD (pH = 7.4): 1.3648901
• Log P: 2.5636256
• Molar Refractivity: 103.9651 cm^3
• Polarizability: 33.46935 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: 2.99
• LOG S: -3.32
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6