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

• ChemBase ID: 493110
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CO)(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-22(2,15-27)14-24-17-9-10-19-18(13-17)20(25-26(19)3)21(28)23-12-11-16-7-5-4-6-8-16/h4-8,17,24,27H,9-15H2,1-3H3,(H,23,28)
• InChIKey: PDUCKRIQEJRSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.227321
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.79893243
• LogD (pH = 7.4): 0.31024775
• Log P: 2.3712678
• Molar Refractivity: 123.4644 cm^3
• Polarizability: 42.849438 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.27
• LOG S: -4.82
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8