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

• ChemBase ID: 678661
• Molecular Formular: C14H22N6O2S2
• Molecular Mass: 370.49348
• Monoisotopic Mass: 370.12456597
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2sc(nn2)CCC)CCC1)C
• Canonical SMILES: CCCc1nnc(s1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H22N6O2S2/c1-3-5-13-16-17-14(23-13)15-9-11-8-12-10-19(24(2,21)22)6-4-7-20(12)18-11/h8H,3-7,9-10H2,1-2H3,(H,15,17)
• InChIKey: KSUUUZHPYGMHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.12098786
• LogD (pH = 7.4): -0.12094227
• Log P: -0.12093982
• Molar Refractivity: 106.9075 cm^3
• Polarizability: 35.972904 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.37
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5