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

• ChemBase ID: 415018
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C21H28N6/c1-3-26-16-19(17(2)24-26)15-25-12-11-21-23-22-20(27(21)14-13-25)10-9-18-7-5-4-6-8-18/h4-8,16H,3,9-15H2,1-2H3
• InChIKey: QQYXROVHLQTXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-3-methyl-4-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyrazole
• Synonyms: 7-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12167877
• LogD (pH = 7.4): 1.6286346
• Log P: 2.2405357
• Molar Refractivity: 121.3455 cm^3
• Polarizability: 40.99518 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.67
• LOG S: -4.26
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5