5-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 711878
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: s1c(nnc1NCc1nn2c(c1)CNCCC2)c1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CNc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C16H18N6S/c1-2-5-12(6-3-1)15-19-20-16(23-15)18-10-13-9-14-11-17-7-4-8-22(14)21-13/h1-3,5-6,9,17H,4,7-8,10-11H2,(H,18,20)
• InChIKey: QLJRQAWUYZCANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.533897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3549047
• LogD (pH = 7.4): 0.27358508
• Log P: 1.5306801
• Molar Refractivity: 115.1736 cm^3
• Polarizability: 34.96966 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -1.96
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4