1-(2H-1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1H-1,2,4-triazole

• ChemBase ID: 325936
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(n(ncn1)c1cc2c(OCO2)cc1)[C@@H]1[C@H](C(=O)N2CCCC2)CCCC1
• Canonical SMILES: O=C([C@@H]1CCCC[C@@H]1c1ncnn1c1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c25-20(23-9-3-4-10-23)16-6-2-1-5-15(16)19-21-12-22-24(19)14-7-8-17-18(11-14)27-13-26-17/h7-8,11-12,15-16H,1-6,9-10,13H2/t15-,16+/m0/s1
• InChIKey: WOSDUTZAOYTWGK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-5-[(1S*,2R*)-2-(pyrrolidin-1-ylcarbonyl)cyclohexyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5012624
• LogD (pH = 7.4): 2.5012963
• Log P: 2.5012965
• Molar Refractivity: 100.4001 cm^3
• Polarizability: 39.003506 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -4.29
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3