N-[(3S,4R)-4-(4-methylphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 747805
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H27N5O2/c1-14-7-9-16(10-8-14)17-12-25(13-18(17)22-15(2)27)21(28)20-24-23-19-6-4-3-5-11-26(19)20/h7-10,17-18H,3-6,11-13H2,1-2H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: CGHLHAXKPLAXEB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.446399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1292864
• LogD (pH = 7.4): 1.1293552
• Log P: 1.1293561
• Molar Refractivity: 108.5255 cm^3
• Polarizability: 40.33461 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -3.13
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3