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

• ChemBase ID: 752989
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(sc1)C(C)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1csc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O2S/c1-4-21-14-6-5-11(7-13(14)15(20-21)17(22)23)18-8-12-9-24-16(19-12)10(2)3/h9-11,18H,4-8H2,1-3H3,(H,22,23)
• InChIKey: JVHAKIPTAPUOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0609965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31547874
• LogD (pH = 7.4): 0.27176806
• Log P: 0.3150563
• Molar Refractivity: 105.1504 cm^3
• Polarizability: 35.779766 Å^3
• Polar Surface Area: 80.04 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: 1.88
• LOG S: -3.35
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6