5-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 757272
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C15H18N4O3S/c1-9(2)13-16-12(8-23-13)14(20)18-4-3-5-19-10(7-18)6-11(17-19)15(21)22/h6,8-9H,3-5,7H2,1-2H3,(H,21,22)
• InChIKey: MDYVYHRKZUYCKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-isopropyl-1,3-thiazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1655686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6239685
• LogD (pH = 7.4): -1.7648218
• Log P: 1.6866705
• Molar Refractivity: 96.5824 cm^3
• Polarizability: 31.9106 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -2.84
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3