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

• ChemBase ID: 687899
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(n[nH]c1)c1ccccc1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1c[nH]nc1c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C21H25N5O2/c1-3-26-18-10-9-16(11-17(18)20(24-26)21(27)28)25(2)13-15-12-22-23-19(15)14-7-5-4-6-8-14/h4-8,12,16H,3,9-11,13H2,1-2H3,(H,22,23)(H,27,28)
• InChIKey: UAADCOHBWUQPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0016985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6695109
• LogD (pH = 7.4): 0.6679116
• Log P: 0.6702205
• Molar Refractivity: 120.5684 cm^3
• Polarizability: 42.111794 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -4.34
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6