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

• ChemBase ID: 628459
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14(2)16-13-17(24(3)23-16)20(27)25-10-9-18-21-22-19(26(18)12-11-25)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: KODOXDOVWRJBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-isopropyl-1-methyl-5-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyrazole
• Synonyms: 7-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 2.0264251
• LogD (pH = 7.4): 2.026641
• Log P: 2.0266438
• Molar Refractivity: 127.3429 cm^3
• Polarizability: 39.615276 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -2.65
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3