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

• ChemBase ID: 838671
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc[nH]n1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1n[nH]cn1)C(=O)O
• InChI: InChI=1S/C13H18N6O2/c1-2-19-10-4-3-8(14-6-11-15-7-16-17-11)5-9(10)12(18-19)13(20)21/h7-8,14H,2-6H2,1H3,(H,20,21)(H,15,16,17)
• InChIKey: LDRRTJZWYJBPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0546367
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.159662
• LogD (pH = 7.4): -2.399571
• Log P: -2.1593974
• Molar Refractivity: 89.1943 cm^3
• Polarizability: 28.532406 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.42
• LOG S: -2.27
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5