3-[5-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 583882
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CSCc1cc(cc(c1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-8-16(2)10-17(9-15)13-28-14-20(25)23-6-3-7-24-19(12-23)11-18(22-24)4-5-21(26)27/h8-11H,3-7,12-14H2,1-2H3,(H,26,27)
• InChIKey: NWRVWVQDSVEANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-(5-{[(3,5-dimethylbenzyl)thio]acetyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0259823
• LogD (pH = 7.4): -0.598374
• Log P: 2.5951784
• Molar Refractivity: 123.2584 cm^3
• Polarizability: 42.735207 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.46
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7