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

• ChemBase ID: 457965
• Molecular Formular: C25H33N5O2S
• Molecular Mass: 467.62682
• Monoisotopic Mass: 467.23549632
• SMILES: c1(n2c(nn1)CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C25H33N5O2S/c1-19(2)24(28-33(3,31)32)25-27-26-23-14-15-29(16-17-30(23)25)18-22(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,22,24,28H,14-18H2,1-3H3
• InChIKey: YREAIRXFUUFJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide
• Synonyms: N-{1-[7-(2,2-diphenylethyl)-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: 9.978058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6009041
• LogD (pH = 7.4): 0.900619
• Log P: 2.3169885
• Molar Refractivity: 132.9947 cm^3
• Polarizability: 51.57398 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.98
• LOG S: -4.23
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6