5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 528930
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H20N6O/c22-14-18-8-7-17(15-23-18)21(28)26-11-10-20-25-24-19(27(20)13-12-26)9-6-16-4-2-1-3-5-16/h1-5,7-8,15H,6,9-13H2
• InChIKey: BRLMQEROQCQNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7048354
• LogD (pH = 7.4): 1.7053605
• Log P: 1.7053673
• Molar Refractivity: 106.6238 cm^3
• Polarizability: 39.39531 Å^3
• Polar Surface Area: 87.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -2.76
• Polar Surface Area: 87.7 Å^2
• Rotatable Bonds: 4