1-propyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 378032
• Molecular Formular: C18H25N7O3
• Molecular Mass: 387.4362
• Monoisotopic Mass: 387.2018877
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)c2nc[nH]n2)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C(=O)c1nc[nH]n1)C(=O)O
• InChI: InChI=1S/C18H25N7O3/c1-2-5-25-14-4-3-12(10-13(14)15(22-25)18(27)28)23-6-8-24(9-7-23)17(26)16-19-11-20-21-16/h11-12H,2-10H2,1H3,(H,27,28)(H,19,20,21)
• InChIKey: BTAPKSUURDKYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-propyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-propyl-5-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9302762
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0954301
• LogD (pH = 7.4): -2.624961
• Log P: -2.083073
• Molar Refractivity: 115.5424 cm^3
• Polarizability: 38.056396 Å^3
• Polar Surface Area: 120.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.62
• LOG S: -2.81
• Polar Surface Area: 120.24 Å^2
• Rotatable Bonds: 5