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

• ChemBase ID: 578344
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1ncccc1C)CC2
• Canonical SMILES: Cc1cccnc1C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-6-5-12-22-20(16)21(27)25-13-11-19-24-23-18(26(19)15-14-25)10-9-17-7-3-2-4-8-17/h2-8,12H,9-11,13-15H2,1H3
• InChIKey: JIWWBDNCOYWADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• IUPAC Traditional name: 3-methyl-2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• Synonyms: 7-[(3-methylpyridin-2-yl)carbonyl]-3-(2-phenylethyl)-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): 2.3621097
• LogD (pH = 7.4): 2.3626852
• Log P: 2.3626926
• Molar Refractivity: 105.9434 cm^3
• Polarizability: 39.321213 Å^3
• Polar Surface Area: 63.91 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: 1.42
• LOG S: -3.05
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4