3-[5-(2-propyl-1,3-thiazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 433054
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(nc(sc1)CCC)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H22N4O3S/c1-2-4-15-18-14(11-25-15)17(24)20-7-3-8-21-13(10-20)9-12(19-21)5-6-16(22)23/h9,11H,2-8,10H2,1H3,(H,22,23)
• InChIKey: GQYFDEDWCBQLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.806185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19995269
• LogD (pH = 7.4): -1.7607188
• Log P: 1.5010526
• Molar Refractivity: 105.2095 cm^3
• Polarizability: 35.571846 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: -0.07
• LOG S: -3.09
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6