1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-(pyrrolidine-1-carbonyl)-1H-1,2,4-triazole

• ChemBase ID: 331569
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1(n(nc(n1)C1CC1)c1cc(ccc1OC)Cl)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1n1nc(nc1C(=O)N1CCCC1)C1CC1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-24-14-7-6-12(18)10-13(14)22-16(17(23)21-8-2-3-9-21)19-15(20-22)11-4-5-11/h6-7,10-11H,2-5,8-9H2,1H3
• InChIKey: IBCSOBIKARUSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-(pyrrolidine-1-carbonyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-(pyrrolidine-1-carbonyl)-1,2,4-triazole
• Synonyms: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-(pyrrolidin-1-ylcarbonyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9383414
• LogD (pH = 7.4): 2.9383414
• Log P: 2.9383414
• Molar Refractivity: 92.7754 cm^3
• Polarizability: 35.142033 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.9
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4