{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 696887
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C18H25N3OS/c1-3-7-21-12-17(15(2)19-21)11-20(10-16-6-9-23-14-16)13-18-5-4-8-22-18/h3,6,9,12,14,18H,1,4-5,7-8,10-11,13H2,2H3
• InChIKey: TYPOKIALVNVDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0617977
• LogD (pH = 7.4): 2.7289875
• Log P: 3.1286268
• Molar Refractivity: 107.2314 cm^3
• Polarizability: 36.796276 Å^3
• Polar Surface Area: 30.29 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: 3.36
• LOG S: -3.48
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8