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

• ChemBase ID: 320423
• Molecular Formular: C26H41N5O
• Molecular Mass: 439.63664
• Monoisotopic Mass: 439.33111096
• SMILES: c1(n2c(nn1)CCN(CC2)CC(CC)CC)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C)CC
• InChI: InChI=1S/C26H41N5O/c1-7-21(8-2)17-30-10-9-24-28-29-25(31(24)12-11-30)23(13-18(3)4)27-26(32)22-15-19(5)14-20(6)16-22/h14-16,18,21,23H,7-13,17H2,1-6H3,(H,27,32)
• InChIKey: XZVRFPMYPWSWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9189487
• LogD (pH = 7.4): 3.5656219
• Log P: 5.053165
• Molar Refractivity: 133.8366 cm^3
• Polarizability: 50.4814 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.8
• LOG S: -6.21
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6