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

• ChemBase ID: 487034
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCCC1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-24-23(28)22-20-17-19(26-14-7-2-3-8-15-26)11-12-21(20)27(25-22)16-13-18-9-5-4-6-10-18/h4-6,9-10,19H,2-3,7-8,11-17H2,1H3,(H,24,28)
• InChIKey: WJOBSHANBDLNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44390944
• LogD (pH = 7.4): 1.9683821
• Log P: 3.7077177
• Molar Refractivity: 125.5851 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: 4.04
• LOG S: -5.56
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5