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

• ChemBase ID: 723245
• Molecular Formular: C22H33N5O2S
• Molecular Mass: 431.59472
• Monoisotopic Mass: 431.23549632
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(SC)cc1)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)SC)CC(C)C
• InChI: InChI=1S/C22H33N5O2S/c1-16(2)13-19(23-21(28)15-29-3)22-25-24-20-9-10-26(11-12-27(20)22)14-17-5-7-18(30-4)8-6-17/h5-8,16,19H,9-15H2,1-4H3,(H,23,28)
• InChIKey: XZUALWMXSCTHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• Synonyms: 2-methoxy-N-(3-methyl-1-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.544349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19658908
• LogD (pH = 7.4): 1.560702
• Log P: 2.2172759
• Molar Refractivity: 123.9624 cm^3
• Polarizability: 47.217945 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -3.59
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6