1-cyclopentyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one

• ChemBase ID: 459526
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)C1CCCC1)CC2)C(C)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)18-21-20-16-7-8-22(9-10-23(16)18)19(26)14-11-17(25)24(12-14)15-5-3-4-6-15/h13-15H,3-12H2,1-2H3
• InChIKey: HOMOLUUSJWFUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39185372
• LogD (pH = 7.4): 0.39229313
• Log P: 0.39229873
• Molar Refractivity: 99.6491 cm^3
• Polarizability: 37.75451 Å^3
• Polar Surface Area: 71.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -2.28
• Polar Surface Area: 71.33 Å^2