4-methoxy-N-(2-{7-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase ID: 514394
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C22H27N5O2S/c1-16-9-14-30-19(16)15-26-11-8-21-25-24-20(27(21)13-12-26)7-10-23-22(28)17-3-5-18(29-2)6-4-17/h3-6,9,14H,7-8,10-13,15H2,1-2H3,(H,23,28)
• InChIKey: AFXLDHYCAAHZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(2-{7-[(3-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 4-methoxy-N-(2-{7-[(3-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• Synonyms: 4-methoxy-N-(2-{7-[(3-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67094386
• LogD (pH = 7.4): 1.0549395
• Log P: 2.3001244
• Molar Refractivity: 120.3468 cm^3
• Polarizability: 44.755642 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -4.67
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6