N-[(3-chloro-4-fluorophenyl)methyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 566806
• Molecular Formular: C16H13ClFN5O
• Molecular Mass: 345.7587232
• Monoisotopic Mass: 345.07926596
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCc2cc(c(cc2)F)Cl)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H13ClFN5O/c1-23-21-15(20-22-23)11-3-5-12(6-4-11)16(24)19-9-10-2-7-14(18)13(17)8-10/h2-8H,9H2,1H3,(H,19,24)
• InChIKey: AVCHYDMGAYHGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chloro-4-fluorophenyl)methyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(3-chloro-4-fluorophenyl)methyl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(3-chloro-4-fluorobenzyl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.215149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6384623
• LogD (pH = 7.4): 3.6384623
• Log P: 3.6384623
• Molar Refractivity: 112.2451 cm^3
• Polarizability: 33.309864 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.55
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4