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

• ChemBase ID: 389527
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n12c(nnc1CCN(Cc1c(nn(c1)CC)C)CC2)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2n(CC1)c(nn2)c1ccccc1)C
• InChI: InChI=1S/C19H24N6/c1-3-24-14-17(15(2)22-24)13-23-10-9-18-20-21-19(25(18)12-11-23)16-7-5-4-6-8-16/h4-8,14H,3,9-13H2,1-2H3
• InChIKey: ZUAWTYGXRRUMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-4-({3-phenyl-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-phenyl-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-phenyl-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): -0.48697415
• LogD (pH = 7.4): 1.2601514
• Log P: 1.8633327
• Molar Refractivity: 122.6835 cm^3
• Polarizability: 38.144035 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.55
• LOG S: -3.52
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 3