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

• ChemBase ID: 477899
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C21H25N5O2S/c1-29-18-4-2-16(3-5-18)14-25-10-7-20-24-23-19(26(20)12-11-25)6-9-22-21(27)17-8-13-28-15-17/h2-5,8,13,15H,6-7,9-12,14H2,1H3,(H,22,27)
• InChIKey: PFHFDWBTTITYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.66782624
• LogD (pH = 7.4): 1.09668
• Log P: 1.7999556
• Molar Refractivity: 117.2248 cm^3
• Polarizability: 43.573006 Å^3
• Polar Surface Area: 76.19 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: 0.76
• LOG S: -4.31
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6