2-[4-(2-{[methyl(propyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl)-1H-1,2,3-triazol-1-yl]ethan-1-amine

• ChemBase ID: 667948
• Molecular Formular: C17H28N8O
• Molecular Mass: 360.45722
• Monoisotopic Mass: 360.23860756
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2n(nc(c2)CN(CCC)C)CCC1
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CCC2)C(=O)c1nnn(c1)CCN)C
• InChI: InChI=1S/C17H28N8O/c1-3-6-22(2)11-14-10-15-12-23(7-4-8-25(15)20-14)17(26)16-13-24(9-5-18)21-19-16/h10,13H,3-9,11-12,18H2,1-2H3
• InChIKey: LIMJCYMIRUDRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-{[methyl(propyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl)-1H-1,2,3-triazol-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(2-{[methyl(propyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl)-1,2,3-triazol-1-yl]ethanamine
• Synonyms: N-[(5-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N-methyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.4391503
• LogD (pH = 7.4): -2.8980505
• Log P: -0.22994292
• Molar Refractivity: 123.351 cm^3
• Polarizability: 38.026203 Å^3
• Polar Surface Area: 98.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.99
• LOG S: -1.44
• Polar Surface Area: 98.1 Å^2
• Rotatable Bonds: 7