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

• ChemBase ID: 323164
• Molecular Formular: C18H27N5O2S
• Molecular Mass: 377.50428
• Monoisotopic Mass: 377.18854613
• SMILES: c1(n2c(nn1)CCNCC2)C(NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H27N5O2S/c1-13(2)12-16(18-21-20-17-8-9-19-10-11-23(17)18)22-26(24,25)15-6-4-14(3)5-7-15/h4-7,13,16,19,22H,8-12H2,1-3H3
• InChIKey: SHNVZVPQMVXIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzenesulfonamide
• Synonyms: 4-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.385528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2496971
• LogD (pH = 7.4): 0.23619117
• Log P: 1.6099557
• Molar Refractivity: 103.634 cm^3
• Polarizability: 40.118343 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -2.87
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5