N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 410159
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: C1(=O)N(CC(C1)NC(=O)CCCn1ncnc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)CCCn1cncn1
• InChI: InChI=1S/C12H19N5O2/c1-2-16-7-10(6-12(16)19)15-11(18)4-3-5-17-9-13-8-14-17/h8-10H,2-7H2,1H3,(H,15,18)
• InChIKey: TXEBRQZXWMKNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-(1-ethyl-5-oxo-3-pyrrolidinyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.162375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2648126
• LogD (pH = 7.4): -1.2645705
• Log P: -1.2645674
• Molar Refractivity: 81.2428 cm^3
• Polarizability: 26.432066 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -0.91
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5