3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 757741
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1c(n[nH]c1CCC(=O)N1C(c2cc(OC)ccc2)CCC1)Cl
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-23-12-5-2-4-11(10-12)13-6-3-9-21(13)15(22)8-7-14-18-16(17)20-19-14/h2,4-5,10,13H,3,6-9H2,1H3,(H,18,19,20)
• InChIKey: HQPOUZGJWVEZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 3-chloro-5-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.375558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1195996
• LogD (pH = 7.4): 2.0776134
• Log P: 2.120164
• Molar Refractivity: 89.6547 cm^3
• Polarizability: 33.78665 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.58
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5