4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase ID: 377141
• Molecular Formular: C16H13F3N6O
• Molecular Mass: 362.3092296
• Monoisotopic Mass: 362.11029373
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC(C(F)(F)F)c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H13F3N6O/c17-16(18,19)14(13-2-1-7-20-8-13)22-15(26)12-5-3-11(4-6-12)9-25-10-21-23-24-25/h1-8,10,14H,9H2,(H,22,26)
• InChIKey: IIXLRKUUDGLOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(1,2,3,4-tetrazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• Synonyms: 4-(1H-tetrazol-1-ylmethyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6121126
• LogD (pH = 7.4): 1.6723263
• Log P: 1.6731652
• Molar Refractivity: 99.6983 cm^3
• Polarizability: 31.365185 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -2.13
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6