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

• ChemBase ID: 530017
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCn1nnnc1)C)c1ccccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-14-10-17(12-22-19(28)8-9-27-13-23-25-26-27)21-18(11-14)15(2)20(24-21)16-6-4-3-5-7-16/h3-7,10-11,13,24H,8-9,12H2,1-2H3,(H,22,28)
• InChIKey: OKZZSKNTZADGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.444451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9017456
• LogD (pH = 7.4): 2.9017456
• Log P: 2.9017456
• Molar Refractivity: 121.8327 cm^3
• Polarizability: 43.24892 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.48
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6