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

• ChemBase ID: 513949
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCc2n(c(nn2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C18H20N6O2/c1-12-19-22-17-7-8-23(9-10-24(12)17)18(25)16-11-15(20-21-16)13-3-5-14(26-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,20,21)
• InChIKey: VWLDHDRERMFZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.429176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50102794
• LogD (pH = 7.4): 0.49782285
• Log P: 0.50177425
• Molar Refractivity: 98.9005 cm^3
• Polarizability: 37.373753 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: -2.46
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 3