5-[butyl(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 592621
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c12c(nn(c1CCC(C2)N(CCCC)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC)C
• InChI: InChI=1S/C22H32N4O/c1-4-5-14-25(3)18-11-12-20-19(16-18)21(22(27)23-2)24-26(20)15-13-17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,23,27)
• InChIKey: BRTXVGIAUHWLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[butyl(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[butyl(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[butyl(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3682955
• LogD (pH = 7.4): 1.7008759
• Log P: 3.7366817
• Molar Refractivity: 122.7157 cm^3
• Polarizability: 42.15659 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -5.21
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6