N-methyl-1-(2-phenylethyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 539339
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12c(nn(c1CCC(C2)N1CCCCC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-23-22(27)21-19-16-18(25-13-6-3-7-14-25)10-11-20(19)26(24-21)15-12-17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H,23,27)
• InChIKey: DZURUFHUPGJMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(2-phenylethyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-methyl-1-(2-phenylethyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-methyl-1-(2-phenylethyl)-5-(1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2619678
• LogD (pH = 7.4): 1.9769924
• Log P: 3.2631488
• Molar Refractivity: 120.9841 cm^3
• Polarizability: 41.425446 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -5.27
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5