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

• ChemBase ID: 765059
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CC(CCNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)11-13-23-18-9-10-20-19(15-18)21(25-26(20)3)22(27)24-14-12-17-7-5-4-6-8-17/h4-8,16,18,23H,9-15H2,1-3H3,(H,24,27)
• InChIKey: LLMOFHDCQJYWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42561242
• LogD (pH = 7.4): 1.1823196
• Log P: 3.640653
• Molar Refractivity: 121.9696 cm^3
• Polarizability: 42.23449 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.291622

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -5.8
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7