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

• ChemBase ID: 452921
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)9-12-25-13-10-20-24-23-19(26(20)15-14-25)8-11-22-21(27)18-6-4-17(3)5-7-18/h4-7,9H,8,10-15H2,1-3H3,(H,22,27)
• InChIKey: RLKCLANSGNMWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06870489
• LogD (pH = 7.4): 1.6556816
• Log P: 2.1816874
• Molar Refractivity: 111.4993 cm^3
• Polarizability: 41.10648 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -5.01
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6