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

• ChemBase ID: 395574
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1nc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C20H20N6/c21-15-17-7-4-8-18(22-17)25-12-11-20-24-23-19(26(20)14-13-25)10-9-16-5-2-1-3-6-16/h1-8H,9-14H2
• InChIKey: VTBGPUZQRSBTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1074545
• LogD (pH = 7.4): 3.1098456
• Log P: 3.1098762
• Molar Refractivity: 102.4941 cm^3
• Polarizability: 37.53576 Å^3
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.62
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 4