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

• ChemBase ID: 666422
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCc1c(ncs1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H22N4O3S/c1-12-15(25-11-18-12)4-5-16(22)20-7-2-8-21-14(10-20)9-13(19-21)3-6-17(23)24/h9,11H,2-8,10H2,1H3,(H,23,24)
• InChIKey: OHEMAEXQIFQPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9581223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0310746
• LogD (pH = 7.4): -2.6564097
• Log P: 0.3873838
• Molar Refractivity: 105.0949 cm^3
• Polarizability: 35.761627 Å^3
• Polar Surface Area: 88.32 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: 0.18
• LOG S: -3.31
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6