5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 675333
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCC1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCCCCC1)C(=O)O)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)12-21-16-8-7-14(20-9-5-3-4-6-10-20)11-15(16)17(19-21)18(22)23/h13-14H,3-12H2,1-2H3,(H,22,23)
• InChIKey: KNWBKIIGADMJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-azepan-1-yl-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8994913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79044527
• LogD (pH = 7.4): 0.788929
• Log P: 0.7909965
• Molar Refractivity: 103.2428 cm^3
• Polarizability: 35.091103 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.34
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4