1-ethyl-5-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 853256
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCn1nnc(c1)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCn1nnc(c1)C)C(=O)O
• InChI: InChI=1S/C15H22N6O2/c1-3-21-13-5-4-11(8-12(13)14(18-21)15(22)23)16-6-7-20-9-10(2)17-19-20/h9,11,16H,3-8H2,1-2H3,(H,22,23)
• InChIKey: UAQGKODMSADLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-{[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-{[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.049108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5360075
• LogD (pH = 7.4): -1.5359852
• Log P: -1.53517
• Molar Refractivity: 108.1504 cm^3
• Polarizability: 32.04695 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.31
• LOG S: -3.1
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6