2-(pyrrolidin-3-yl)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]benzamide

• ChemBase ID: 548482
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1(cnnc1)CCNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCn1cnnc1
• InChI: InChI=1S/C15H19N5O/c21-15(17-7-8-20-10-18-19-11-20)14-4-2-1-3-13(14)12-5-6-16-9-12/h1-4,10-12,16H,5-9H2,(H,17,21)
• InChIKey: SCJXNBGUQHWPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
• Synonyms: 2-(3-pyrrolidinyl)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5024784
• LogD (pH = 7.4): -3.1383495
• Log P: -0.2675126
• Molar Refractivity: 82.9328 cm^3
• Polarizability: 30.462805 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.46
• LOG S: -2.2
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5