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

• ChemBase ID: 358958
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-17-10-13-26(14-11-17)19-8-9-21-20(16-19)22(23(28)24-2)25-27(21)15-12-18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3,(H,24,28)
• InChIKey: ITXVRBJAPABYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-methyl-5-(4-methyl-1-piperidinyl)-1-(2-phenylethyl)-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): 0.43081856
• LogD (pH = 7.4): 2.0871475
• Log P: 3.550168
• Molar Refractivity: 125.5327 cm^3
• Polarizability: 43.268387 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: 4.0
• LOG S: -5.74
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5