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

• ChemBase ID: 492890
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(Cc1c(nns1)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1snnc1C
• InChI: InChI=1S/C17H24N6OS/c1-12-16(25-21-19-12)11-22-7-2-8-23-15(10-22)9-14(20-23)5-6-17(24)18-13-3-4-13/h9,13H,2-8,10-11H2,1H3,(H,18,24)
• InChIKey: ISFVONPPOVBJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3832889
• LogD (pH = 7.4): 0.5251767
• Log P: 0.5664898
• Molar Refractivity: 108.9791 cm^3
• Polarizability: 36.912468 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -2.96
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6