N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 526898
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1[nH]c2c(c1CCC(=O)N[C@H]1[C@H](OCc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H29N3O2/c26-22(14-13-19-17-9-4-5-10-18(17)24-25-19)23-20-11-6-12-21(20)27-15-16-7-2-1-3-8-16/h1-3,7-8,20-21H,4-6,9-15H2,(H,23,26)(H,24,25)/t20-,21-/m1/s1
• InChIKey: KEWFLGZIVZRVEF-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.212126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5139477
• LogD (pH = 7.4): 3.5141394
• Log P: 3.514142
• Molar Refractivity: 106.6013 cm^3
• Polarizability: 40.94979 Å^3
• Polar Surface Area: 67.01 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: 3.51
• LOG S: -4.88
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7