N-(1-{7-[(4-ethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase ID: 546481
• Molecular Formular: C20H31N5O2S
• Molecular Mass: 405.55744
• Monoisotopic Mass: 405.21984626
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)CC)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C20H31N5O2S/c1-5-16-6-8-17(9-7-16)14-24-11-10-18-21-22-20(25(18)13-12-24)19(15(2)3)23-28(4,26)27/h6-9,15,19,23H,5,10-14H2,1-4H3
• InChIKey: WBIVBVUTTXAYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-ethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC Traditional name: N-(1-{7-[(4-ethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• Synonyms: N-{1-[7-(4-ethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61917037
• LogD (pH = 7.4): 1.1440146
• Log P: 1.7607152
• Molar Refractivity: 113.3153 cm^3
• Polarizability: 43.828426 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.53
• LOG S: -3.32
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4