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

• ChemBase ID: 549892
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)C)C)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C21H31N5O/c1-14(2)21(27)22-17(5)20-24-23-19-8-9-25(10-11-26(19)20)13-18-7-6-15(3)12-16(18)4/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,22,27)
• InChIKey: ZRVQFZDLSRGTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3297408
• LogD (pH = 7.4): 2.0919685
• Log P: 2.779435
• Molar Refractivity: 110.3603 cm^3
• Polarizability: 41.484905 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.99
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4