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

• ChemBase ID: 596875
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NC1CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-23-22(27)21-19-15-18(24-17-9-5-6-10-17)11-12-20(19)26(25-21)14-13-16-7-3-2-4-8-16/h2-4,7-8,17-18,24H,5-6,9-15H2,1H3,(H,23,27)
• InChIKey: DXLHATVDKMVXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16496548
• LogD (pH = 7.4): 0.8603795
• Log P: 3.3844366
• Molar Refractivity: 119.9606 cm^3
• Polarizability: 41.425453 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -5.12
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6