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

• ChemBase ID: 707802
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCn1nnnc1C)C)c1ccccc1
• Canonical SMILES: O=C(CCn1nnnc1C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-14-11-18(13-23-20(29)9-10-28-16(3)25-26-27-28)22-19(12-14)15(2)21(24-22)17-7-5-4-6-8-17/h4-8,11-12,24H,9-10,13H2,1-3H3,(H,23,29)
• InChIKey: VTXXTVRDJWCZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.472684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0248096
• LogD (pH = 7.4): 3.0248103
• Log P: 3.0248103
• Molar Refractivity: 126.2734 cm^3
• Polarizability: 45.012417 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: 2.72
• LOG S: -4.36
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6