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

• ChemBase ID: 777553
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1(c2cc(NC(=O)c3c(C4CNCC4)cccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c25-19(18-7-2-1-6-17(18)14-8-9-20-11-14)23-15-4-3-5-16(10-15)24-12-21-22-13-24/h1-7,10,12-14,20H,8-9,11H2,(H,23,25)
• InChIKey: WBDPMZIAWWFYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6282885
• LogD (pH = 7.4): -1.2561395
• Log P: 1.6062934
• Molar Refractivity: 110.4991 cm^3
• Polarizability: 37.22967 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.64
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4