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

• ChemBase ID: 529058
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N5O3S/c22-14(23)3-2-11-8-12-9-19(4-1-5-21(12)18-11)15(24)13-10-20-6-7-25-16(20)17-13/h6-8,10H,1-5,9H2,(H,22,23)
• InChIKey: GGNQKJQHEJXXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8164914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2990106
• LogD (pH = 7.4): -2.8638737
• Log P: 0.3940955
• Molar Refractivity: 113.7869 cm^3
• Polarizability: 34.038654 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.21
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 4