1-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 700129
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: c1(c(nn(c1)CC=C)C)CNCCN1C(=O)NCC1
• Canonical SMILES: Cc1nn(cc1CNCCN1CCNC1=O)CC=C
• InChI: InChI=1S/C13H21N5O/c1-3-6-18-10-12(11(2)16-18)9-14-4-7-17-8-5-15-13(17)19/h3,10,14H,1,4-9H2,2H3,(H,15,19)
• InChIKey: ZRFMQAHKJMFUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9790516
• LogD (pH = 7.4): -1.2895043
• Log P: -0.21378085
• Molar Refractivity: 85.8583 cm^3
• Polarizability: 28.374493 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.06
• LOG S: -2.48
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7