3-(2-chlorophenyl)-N-(1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 416964
• Molecular Formular: C13H14ClN5O
• Molecular Mass: 291.73616
• Monoisotopic Mass: 291.08868777
• SMILES: C(=O)(Nc1nc[nH]n1)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)Nc1n[nH]cn1
• InChI: InChI=1S/C13H14ClN5O/c14-11-4-2-1-3-10(11)9-5-6-19(7-9)13(20)17-12-15-8-16-18-12/h1-4,8-9H,5-7H2,(H2,15,16,17,18,20)
• InChIKey: QFGSYRSDQGBEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-(1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-(1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: 3-(2-chlorophenyl)-N-1H-1,2,4-triazol-3-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.129635
• LogD (pH = 7.4): 2.11447
• Log P: 2.129832
• Molar Refractivity: 79.111 cm^3
• Polarizability: 28.593206 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.25
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2