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

• ChemBase ID: 558526
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: s1c(nnc1NCc1nn2c(c1)CN(CCC2)CCC)c1ccccc1
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H24N6S/c1-2-9-24-10-6-11-25-17(14-24)12-16(23-25)13-20-19-22-21-18(26-19)15-7-4-3-5-8-15/h3-5,7-8,12H,2,6,9-11,13-14H2,1H3,(H,20,22)
• InChIKey: LYXAYNJMZQYYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.53389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13906573
• LogD (pH = 7.4): 1.5985022
• Log P: 2.7930584
• Molar Refractivity: 129.7409 cm^3
• Polarizability: 40.492313 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -3.54
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6