4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase ID: 447565
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC[C@@H]2NCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NC[C@H]1CCCN1
• InChI: InChI=1S/C15H20N6O/c1-11-18-19-20-21(11)10-12-4-6-13(7-5-12)15(22)17-9-14-3-2-8-16-14/h4-7,14,16H,2-3,8-10H2,1H3,(H,17,22)/t14-/m1/s1
• InChIKey: NBYRQGLUOIJGRU-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC Traditional name: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide
• Synonyms: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8597865
• LogD (pH = 7.4): -2.5241513
• Log P: 0.37572703
• Molar Refractivity: 96.4986 cm^3
• Polarizability: 31.364428 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.36
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5