4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase ID: 415313
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCNc2cnccc2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C16H17N7O/c1-23-21-15(20-22-23)12-4-6-13(7-5-12)16(24)19-10-9-18-14-3-2-8-17-11-14/h2-8,11,18H,9-10H2,1H3,(H,19,24)
• InChIKey: JZRQFNNQGKEXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC Traditional name: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• Synonyms: 4-(2-methyl-2H-tetrazol-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.237118
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0397948
• LogD (pH = 7.4): 1.3136152
• Log P: 1.3190356
• Molar Refractivity: 114.7372 cm^3
• Polarizability: 33.784466 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.12
• LOG S: -2.77
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6