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

• ChemBase ID: 576473
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(n[nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1[nH]nc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H23N5O2/c1-2-25-18-9-8-14(10-16(18)19(24-25)20(26)27)21-12-15-11-17(23-22-15)13-6-4-3-5-7-13/h3-7,11,14,21H,2,8-10,12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: IKSOABXAIXDLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0635955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.46564794
• LogD (pH = 7.4): 0.45736802
• Log P: 0.4662875
• Molar Refractivity: 115.1512 cm^3
• Polarizability: 40.26982 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.12
• LOG S: -3.67
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6