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

• ChemBase ID: 721084
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCN1CCCC1
• InChI: InChI=1S/C15H19N5O/c21-15(16-7-10-19-8-1-2-9-19)13-3-5-14(6-4-13)20-11-17-18-12-20/h3-6,11-12H,1-2,7-10H2,(H,16,21)
• InChIKey: TYCNMJYINJJMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5251584
• LogD (pH = 7.4): -0.7610501
• Log P: 0.274717
• Molar Refractivity: 93.7578 cm^3
• Polarizability: 31.210896 Å^3
• Polar Surface Area: 63.05 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: 0.28
• LOG S: -2.83
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5