2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase ID: 563398
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(F)cc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22FN5O/c1-12-16(17-7-13(20)3-4-18(17)23-12)9-19(26)22-10-14-8-15-11-21-5-2-6-25(15)24-14/h3-4,7-8,21,23H,2,5-6,9-11H2,1H3,(H,22,26)
• InChIKey: IMRMYGJXPXSUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.8162259
• Acid pKa: 13.5761385
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 7.4): -0.18773198
• Log P: 1.0693426
• Molar Refractivity: 109.5528 cm^3
• Polarizability: 38.15361 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.36
• LOG S: -2.1
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 4