N-[2-(pyrrolidin-1-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 666721
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCN1CCCC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCN1CCCC1
• InChI: InChI=1S/C14H24N4O/c1-11-12(2)16-18(13(11)3)10-14(19)15-6-9-17-7-4-5-8-17/h4-10H2,1-3H3,(H,15,19)
• InChIKey: VSDWFJSIERXNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidin-1-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(pyrrolidin-1-yl)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• Synonyms: N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.01

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.511657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2888258
• LogD (pH = 7.4): -0.53065306
• Log P: 0.5646175
• Molar Refractivity: 88.1074 cm^3
• Polarizability: 29.163273 Å^3
• Polar Surface Area: 50.16 Å^2