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

• ChemBase ID: 361605
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: n1(c2c(C(=O)NC[C@@H]3NCCC3)cccc2)cnnc1
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)NC[C@H]1CCCN1
• InChI: InChI=1S/C14H17N5O/c20-14(16-8-11-4-3-7-15-11)12-5-1-2-6-13(12)19-9-17-18-10-19/h1-2,5-6,9-11,15H,3-4,7-8H2,(H,16,20)/t11-/m1/s1
• InChIKey: YEWRFJVSAZTMQJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.238695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.284211
• LogD (pH = 7.4): -2.9484441
• Log P: -0.04856387
• Molar Refractivity: 88.1333 cm^3
• Polarizability: 29.375334 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: 0.02
• LOG S: -2.51
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4