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

• ChemBase ID: 709519
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1n(c2c(c1CNC(=O)CCc1nn3c(c1)CNCCC3)cc(cc2)C)C
• Canonical SMILES: O=C(NCc1nn(c2c1cc(C)cc2)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H26N6O/c1-14-4-6-19-17(10-14)18(24-25(19)2)13-22-20(27)7-5-15-11-16-12-21-8-3-9-26(16)23-15/h4,6,10-11,21H,3,5,7-9,12-13H2,1-2H3,(H,22,27)
• InChIKey: JZSCQRNIOARAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9888812
• LogD (pH = 7.4): -0.36744887
• Log P: 0.9069613
• Molar Refractivity: 127.5497 cm^3
• Polarizability: 41.217896 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.32
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5