N-methyl-2-[(prop-2-en-1-yl)amino]-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase ID: 661642
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(CCCn1nccc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C17H22N4O/c1-3-10-18-16-9-5-4-8-15(16)17(22)20(2)12-7-14-21-13-6-11-19-21/h3-6,8-9,11,13,18H,1,7,10,12,14H2,2H3
• InChIKey: KPGHCYWEEONJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(prop-2-en-1-yl)amino]-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC Traditional name: N-methyl-2-(prop-2-en-1-ylamino)-N-[3-(pyrazol-1-yl)propyl]benzamide
• Synonyms: 2-(allylamino)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.937735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.414124
• LogD (pH = 7.4): 2.4147983
• Log P: 2.4148068
• Molar Refractivity: 102.1441 cm^3
• Polarizability: 33.3513 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.2
• LOG S: -3.25
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8