methyl 1-[(3R,5S)-1-(2-ethylbutyl)-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 389647
• Molecular Formular: C25H36N6O3
• Molecular Mass: 468.59174
• Monoisotopic Mass: 468.28488904
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C25H36N6O3/c1-4-19(5-2)16-30-17-21(31-18-22(26-27-31)25(33)34-3)15-23(30)24(32)29-13-11-28(12-14-29)20-9-7-6-8-10-20/h6-10,18-19,21,23H,4-5,11-17H2,1-3H3/t21-,23+/m1/s1
• InChIKey: MXOVSFJRYQKFPJ-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-(2-ethylbutyl)-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-(2-ethylbutyl)-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-{(3R,5S)-1-(2-ethylbutyl)-5-[(4-phenyl-1-piperazinyl)carbonyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.53373486
• LogD (pH = 7.4): 2.2931926
• Log P: 3.3784332
• Molar Refractivity: 142.4977 cm^3
• Polarizability: 50.34431 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.1
• LOG S: -3.64
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6