N-[(6-chloropyridin-3-yl)methyl]-N-methyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 402551
• Molecular Formular: C16H15ClN6O
• Molecular Mass: 342.7829
• Monoisotopic Mass: 342.09958681
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(Cc2cnc(Cl)cc2)C)cc1
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C16H15ClN6O/c1-22(9-13-4-7-15(17)18-8-13)16(24)14-5-2-12(3-6-14)10-23-11-19-20-21-23/h2-8,11H,9-10H2,1H3
• InChIKey: MQRIHUOMQOODBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.706191
• LogD (pH = 7.4): 1.7061996
• Log P: 1.7061998
• Molar Refractivity: 105.3408 cm^3
• Polarizability: 33.934216 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -2.99
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5