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

• ChemBase ID: 680021
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1nc2c(n1CCC(=O)NCc1nn3c(c1)CNCCC3)cccc2
• Canonical SMILES: O=C(CCn1nnc2c1cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H21N7O/c25-17(6-9-24-16-5-2-1-4-15(16)20-22-24)19-11-13-10-14-12-18-7-3-8-23(14)21-13/h1-2,4-5,10,18H,3,6-9,11-12H2,(H,19,25)
• InChIKey: YMEOEBXFGXYPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7282956
• LogD (pH = 7.4): -1.0997975
• Log P: 0.15727755
• Molar Refractivity: 115.7927 cm^3
• Polarizability: 36.822956 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.61
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5