5-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 513757
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1nn2c(c1)CN(CCC2)C)C
• InChI: InChI=1S/C16H25N7O/c1-4-6-23-15(17-11-18-23)12(2)19-16(24)14-9-13-10-21(3)7-5-8-22(13)20-14/h9,11-12H,4-8,10H2,1-3H3,(H,19,24)
• InChIKey: GTGRGMOUBFHVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.003827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.931507
• LogD (pH = 7.4): 0.4465276
• Log P: 0.5981798
• Molar Refractivity: 115.6647 cm^3
• Polarizability: 34.57901 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.7
• LOG S: -2.33
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5