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

• ChemBase ID: 477488
• Molecular Formular: C18H27N5O2S
• Molecular Mass: 377.50428
• Monoisotopic Mass: 377.18854613
• SMILES: n12c(nnc1CCN(Cc1sc(cc1)C)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H27N5O2S/c1-13-4-5-15(26-13)12-22-8-6-16-20-21-18(23(16)10-9-22)14(2)19-17(24)7-11-25-3/h4-5,14H,6-12H2,1-3H3,(H,19,24)
• InChIKey: NVYPGOLTQYKQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.933602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6290096
• LogD (pH = 7.4): 0.13957411
• Log P: 1.1307034
• Molar Refractivity: 104.1755 cm^3
• Polarizability: 39.10397 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: 0.26
• LOG S: -2.98
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6