N-[1-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 598853
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC)C)(CC=C)O
• InChI: InChI=1S/C24H32N4O4/c1-5-13-24(31,14-6-2)18(3)26-23(30)17-28-16-20(15-25-28)27-22(29)12-11-19-9-7-8-10-21(19)32-4/h5-10,15-16,18,31H,1-2,11-14,17H2,3-4H3,(H,26,30)(H,27,29)
• InChIKey: UGPUOYJIDBVRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[1-({[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]carbamoyl}methyl)pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-(1-{2-[(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.81728
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4045837
• LogD (pH = 7.4): 2.4045851
• Log P: 2.404601
• Molar Refractivity: 136.5203 cm^3
• Polarizability: 47.578625 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.64
• LOG S: -5.14
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 12