N,N-dimethyl-3-(2-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino}phenyl)propanamide

• ChemBase ID: 723643
• Molecular Formular: C14H19N7O2
• Molecular Mass: 317.34636
• Monoisotopic Mass: 317.16002288
• SMILES: n1nc([nH]n1)CNC(=O)Nc1c(CCC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCc1nnn[nH]1
• InChI: InChI=1S/C14H19N7O2/c1-21(2)13(22)8-7-10-5-3-4-6-11(10)16-14(23)15-9-12-17-19-20-18-12/h3-6H,7-9H2,1-2H3,(H2,15,16,23)(H,17,18,19,20)
• InChIKey: JGDWXSRBGMXSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-(2-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino}phenyl)propanamide
• IUPAC Traditional name: N,N-dimethyl-3-(2-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino}phenyl)propanamide
• Synonyms: N,N-dimethyl-3-[2-({[(1H-tetrazol-5-ylmethyl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.112265
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3246117
• LogD (pH = 7.4): -1.7256628
• Log P: -0.12275742
• Molar Refractivity: 88.2188 cm^3
• Polarizability: 31.491692 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.62
• LOG S: -2.29
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 6