4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase ID: 358073
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1ccc(Cn2nnnc2)cc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(cc2)Cn2cnnn2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H22N6O/c1-13-8-18(20-19(9-13)14(2)15(3)24-20)10-22-21(28)17-6-4-16(5-7-17)11-27-12-23-25-26-27/h4-9,12,24H,10-11H2,1-3H3,(H,22,28)
• InChIKey: CDOOZDVRMGTOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2011402
• LogD (pH = 7.4): 3.2011404
• Log P: 3.2011404
• Molar Refractivity: 123.0535 cm^3
• Polarizability: 41.498695 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: 3.39
• LOG S: -4.83
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5