N-[3-(2,6-dimethylphenoxy)propyl]-N,3,5-trimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 781472
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(nn(c1C)CC=C)C)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)N(CCCOc1c(C)cccc1C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-7-12-24-18(5)19(17(4)22-24)21(25)23(6)13-9-14-26-20-15(2)10-8-11-16(20)3/h7-8,10-11H,1,9,12-14H2,2-6H3
• InChIKey: GCSISTFVBCRHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,6-dimethylphenoxy)propyl]-N,3,5-trimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2,6-dimethylphenoxy)propyl]-N,3,5-trimethyl-1-(prop-2-en-1-yl)pyrazole-4-carboxamide
• Synonyms: 1-allyl-N-[3-(2,6-dimethylphenoxy)propyl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4917164
• LogD (pH = 7.4): 3.4921265
• Log P: 3.4921317
• Molar Refractivity: 118.2371 cm^3
• Polarizability: 39.949192 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.13
• LOG S: -5.32
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8