N-{3-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-3-phenylpropanamide

• ChemBase ID: 861213
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: n1(c(nnn1)N)CC(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)Cn1nnnc1N)CCc1ccccc1
• InChI: InChI=1S/C18H19N7O2/c19-18-22-23-24-25(18)12-17(27)21-15-8-4-7-14(11-15)20-16(26)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,20,26)(H,21,27)(H2,19,22,24)
• InChIKey: HNLWRQHZTWAUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-3-phenylpropanamide
• IUPAC Traditional name: N-{3-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-3-phenylpropanamide
• Synonyms: N-(3-{[(5-amino-1H-tetrazol-1-yl)acetyl]amino}phenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975977
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6369393
• LogD (pH = 7.4): 1.6369387
• Log P: 1.6369398
• Molar Refractivity: 116.2561 cm^3
• Polarizability: 37.347076 Å^3
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.36
• LOG S: -3.03
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 7