4-{[2-(hydroxymethyl)phenyl]methyl}-N-(1H-indazol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 847124
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C(=O)(N1CCN(Cc2c(CO)cccc2)CC1)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C20H23N5O2/c26-14-16-4-2-1-3-15(16)13-24-7-9-25(10-8-24)20(27)22-18-5-6-19-17(11-18)12-21-23-19/h1-6,11-12,26H,7-10,13-14H2,(H,21,23)(H,22,27)
• InChIKey: LJJQTZHFJVTFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(hydroxymethyl)phenyl]methyl}-N-(1H-indazol-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-{[2-(hydroxymethyl)phenyl]methyl}-N-(1H-indazol-5-yl)piperazine-1-carboxamide
• Synonyms: 4-[2-(hydroxymethyl)benzyl]-N-1H-indazol-5-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.111999
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2365897
• LogD (pH = 7.4): 1.3746538
• Log P: 1.4520676
• Molar Refractivity: 106.8848 cm^3
• Polarizability: 40.86491 Å^3
• Polar Surface Area: 84.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -2.65
• Polar Surface Area: 84.49 Å^2
• Rotatable Bonds: 4