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

• ChemBase ID: 387729
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1cc(cnc1)C)CC2
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-13-18(15-22-14-16)21(27)25-10-9-20-24-23-19(26(20)12-11-25)8-7-17-5-3-2-4-6-17/h2-6,13-15H,7-12H2,1H3
• InChIKey: RNKKZFKVUWWMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[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-5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine
• Synonyms: 7-[(5-methylpyridin-3-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): 1.9614426
• LogD (pH = 7.4): 1.9766443
• Log P: 1.9768422
• Molar Refractivity: 106.3154 cm^3
• Polarizability: 39.315525 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: 1.13
• LOG S: -2.8
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4