2-(3-phenylpyrrolidin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase ID: 773290
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)CN2CC(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-20(13-24-11-10-17(12-24)16-4-2-1-3-5-16)23-18-6-8-19(9-7-18)25-14-21-22-15-25/h1-5,14-15,17-19H,6-13H2,(H,23,26)/t17?,18-,19-
• InChIKey: WGPOZKXRCGQRCU-YIQCUVMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpyrrolidin-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC Traditional name: 2-(3-phenylpyrrolidin-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• Synonyms: 2-(3-phenylpyrrolidin-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.27
• Polar Surface Area: 63.05 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.383446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3104664
• LogD (pH = 7.4): 0.43587717
• Log P: 1.0385897
• Molar Refractivity: 103.4473 cm^3
• Polarizability: 39.07466 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5