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

• ChemBase ID: 591070
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(Cc1sc(nc1CC)C)C2
• Canonical SMILES: CCc1nc(sc1CN1CCCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C17H24N4O2S/c1-3-15-16(24-12(2)18-15)11-20-7-4-8-21-14(10-20)9-13(19-21)5-6-17(22)23/h9H,3-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: YZTMIGVFRNQLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7883246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1236763
• LogD (pH = 7.4): -1.3089206
• Log P: -1.126146
• Molar Refractivity: 105.027 cm^3
• Polarizability: 35.860577 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -4.7
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6