1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 520235
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2c1ccccc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H24N6O/c1-14-15(2)23-26(16(14)3)13-19(27)24-10-9-18-21-22-20(25(18)12-11-24)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3
• InChIKey: YBVICJAALANTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(trimethylpyrazol-1-yl)ethanone
• Synonyms: 3-phenyl-7-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-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): 1.3941108
• LogD (pH = 7.4): 1.3964734
• Log P: 1.3965036
• Molar Refractivity: 127.2833 cm^3
• Polarizability: 39.748425 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: 2.6
• LOG S: -4.08
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3