1-cyclopropanecarbonyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 861732
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1n(c2c(c1CNC(=O)C1CCN(C(=O)C3CC3)CC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N4O2/c1-2-24-18-6-4-3-5-16(18)17(22-24)13-21-19(25)14-9-11-23(12-10-14)20(26)15-7-8-15/h3-6,14-15H,2,7-13H2,1H3,(H,21,25)
• InChIKey: CGTAHWNVOKMICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[(1-ethylindazol-3-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[(1-ethyl-1H-indazol-3-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.320405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2961906
• LogD (pH = 7.4): 1.2961949
• Log P: 1.296195
• Molar Refractivity: 110.8294 cm^3
• Polarizability: 39.454052 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.94
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5