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

• ChemBase ID: 786170
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](n1nnnc1)C)C)c1ccccc1
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-13-9-17(11-22-21(28)15(3)27-12-23-25-26-27)20-18(10-13)14(2)19(24-20)16-7-5-4-6-8-16/h4-10,12,15,24H,11H2,1-3H3,(H,22,28)/t15-/m0/s1
• InChIKey: XKTMCMTYFASVDM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.233497
• LogD (pH = 7.4): 3.2334971
• Log P: 3.2334971
• Molar Refractivity: 121.6272 cm^3
• Polarizability: 43.24851 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: 3.27
• LOG S: -4.72
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5