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

• ChemBase ID: 345419
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C(NC(=O)C(C)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C(C)C)C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)20(27)22-15(3)19-24-23-18-9-10-25(11-12-26(18)19)13-16-5-7-17(8-6-16)21(28)29-4/h5-8,14-15H,9-13H2,1-4H3,(H,22,27)
• InChIKey: ADVQRWJGRWXKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({3-[1-(2-methylpropanamido)ethyl]-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-(2-methylpropanamido)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate
• Synonyms: methyl 4-({3-[1-(isobutyrylamino)ethyl]-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: 12.935597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6647076
• LogD (pH = 7.4): 1.0936016
• Log P: 1.7560692
• Molar Refractivity: 112.3032 cm^3
• Polarizability: 42.393436 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.52
• LOG S: -3.63
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5