N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 723619
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1[nH]c2c(c1CCC(=O)N(CCC(c1ccccc1)O)C)CCCC2
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H27N3O2/c1-23(14-13-19(24)15-7-3-2-4-8-15)20(25)12-11-18-16-9-5-6-10-17(16)21-22-18/h2-4,7-8,19,24H,5-6,9-14H2,1H3,(H,21,22)
• InChIKey: RXUBVBGYIQRHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2443237
• LogD (pH = 7.4): 2.2445154
• Log P: 2.244518
• Molar Refractivity: 99.8 cm^3
• Polarizability: 37.921963 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.9
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7