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

• ChemBase ID: 816945
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ncccc1)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)11-22-16-7-6-13(9-15(16)17(21-22)18(23)24)20-10-14-5-3-4-8-19-14/h3-5,8,12-13,20H,6-7,9-11H2,1-2H3,(H,23,24)
• InChIKey: UTJVCLSLDDLSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.060885713
• Log P: -0.039941706
• Molar Refractivity: 103.1386 cm^3
• Polarizability: 35.30795 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.1106267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.040341325

供应商提供(Chembridge)

• Log P: 1.5
• LOG S: -1.58
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2