N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 593409
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C19H24N4O/c24-19(18-16-8-1-2-9-17(16)21-22-18)20-13-14-6-5-7-15(12-14)23-10-3-4-11-23/h5-7,12H,1-4,8-11,13H2,(H,20,24)(H,21,22)
• InChIKey: ZTBHBDGCEHDVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-(3-pyrrolidin-1-ylbenzyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.098852
• LogD (pH = 7.4): 3.1909475
• Log P: 3.1922588
• Molar Refractivity: 97.4444 cm^3
• Polarizability: 35.66773 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.4
• LOG S: -3.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4