(2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 400078
• Molecular Formular: C20H19ClN6O
• Molecular Mass: 394.85746
• Monoisotopic Mass: 394.13088694
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](n1nnnc1)C)Cl)c1ccccc1
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C20H19ClN6O/c1-12-17-9-16(21)8-15(10-22-20(28)13(2)27-11-23-25-26-27)19(17)24-18(12)14-6-4-3-5-7-14/h3-9,11,13,24H,10H2,1-2H3,(H,22,28)/t13-/m0/s1
• InChIKey: OMKAWUNQRIQGSN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3241203
• LogD (pH = 7.4): 3.3241203
• Log P: 3.3241203
• Molar Refractivity: 121.3908 cm^3
• Polarizability: 43.32128 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.59
• LOG S: -5.14
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5