N-[(2-chlorophenyl)methyl]-1-ethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 378372
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CC=C)cn(nc1)CC
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3O/c1-3-9-19(11-13-7-5-6-8-15(13)17)16(21)14-10-18-20(4-2)12-14/h3,5-8,10,12H,1,4,9,11H2,2H3
• InChIKey: AEWROTJVCMGGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-ethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-ethyl-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)-1-ethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1156611
• LogD (pH = 7.4): 3.1156738
• Log P: 3.1156738
• Molar Refractivity: 97.1619 cm^3
• Polarizability: 32.16304 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -4.35
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6