1-ethyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 706832
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c12c(nn(c1CCC(C2)N1CCN(Cc2cnccc2)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H27N5O2/c1-2-25-18-6-5-16(12-17(18)19(22-25)20(26)27)24-10-8-23(9-11-24)14-15-4-3-7-21-13-15/h3-4,7,13,16H,2,5-6,8-12,14H2,1H3,(H,26,27)
• InChIKey: JISULNYZJHCBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8500571
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0402102
• LogD (pH = 7.4): -1.101655
• Log P: -1.0384966
• Molar Refractivity: 116.01 cm^3
• Polarizability: 39.78892 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.04
• LOG S: -0.56
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5