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

• ChemBase ID: 366202
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C(NC(=O)C)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-15(2)13-19(23-16(3)28)21-25-24-20-9-10-26(11-12-27(20)21)14-17-5-7-18(8-6-17)22(29)30-4/h5-8,15,19H,9-14H2,1-4H3,(H,23,28)
• InChIKey: LSKDLPFFGQNYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(1-acetamido-3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-(1-acetamido-3-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoate
• Synonyms: methyl 4-({3-[1-(acetylamino)-3-methylbutyl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6540899
• LogD (pH = 7.4): 1.1042143
• Log P: 1.7666572
• Molar Refractivity: 116.7754 cm^3
• Polarizability: 44.23079 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.14
• LOG S: -3.63
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6