N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase ID: 367838
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1N(CCNC1=O)CC=C(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-5-6-15-11-16(22-21-15)13-23(4)18(25)12-17-19(26)20-8-10-24(17)9-7-14(2)3/h7,11,17H,5-6,8-10,12-13H2,1-4H3,(H,20,26)(H,21,22)
• InChIKey: MSAGWMYTZIBLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• Synonyms: N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07871462
• LogD (pH = 7.4): 1.0672708
• Log P: 1.1187506
• Molar Refractivity: 104.1382 cm^3
• Polarizability: 39.498356 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.64
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8