N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]acetamide

• ChemBase ID: 337249
• Molecular Formular: C24H30ClN5O2
• Molecular Mass: 455.9803
• Monoisotopic Mass: 455.20880291
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccc(cc1)Cl)NC(=O)C)C
• InChI: InChI=1S/C24H30ClN5O2/c1-16(2)14-21(26-17(3)31)24-28-27-23-10-11-29(12-13-30(23)24)15-20-8-9-22(32-20)18-4-6-19(25)7-5-18/h4-9,16,21H,10-15H2,1-3H3,(H,26,31)
• InChIKey: IGBTXUOQRFSGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]acetamide
• IUPAC Traditional name: N-[1-(7-{[5-(4-chlorophenyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]acetamide
• Synonyms: N-[1-(7-{[5-(4-chlorophenyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.923399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5214994
• LogD (pH = 7.4): 2.286407
• Log P: 2.994698
• Molar Refractivity: 126.9595 cm^3
• Polarizability: 49.47766 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: 3.15
• LOG S: -5.7
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6