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

• ChemBase ID: 755889
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n12c(nnc1CCN(C(=O)c1cc(n[nH]1)c1oc(cc1)C)CC2)C(C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-11(2)17-22-21-16-6-7-23(8-9-24(16)17)18(25)14-10-13(19-20-14)15-5-4-12(3)26-15/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
• InChIKey: IACVVITZENFXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.665147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1620399
• LogD (pH = 7.4): 1.1403793
• Log P: 1.1627756
• Molar Refractivity: 99.1793 cm^3
• Polarizability: 37.195976 Å^3
• Polar Surface Area: 92.84 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: 0.1
• LOG S: -3.18
• Polar Surface Area: 92.84 Å^2
• Rotatable Bonds: 3