[(2,3-dimethoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(propan-2-yl)amine

• ChemBase ID: 795196
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(c(OC)ccc1)OC)C(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(C)C)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C20H29N3O2/c1-7-11-23-14-18(16(4)21-23)13-22(15(2)3)12-17-9-8-10-19(24-5)20(17)25-6/h7-10,14-15H,1,11-13H2,2-6H3
• InChIKey: BJUOQUAPUHQRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(propan-2-yl)amine
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl](isopropyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2,3-dimethoxybenzyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.275044
• LogD (pH = 7.4): 2.9585097
• Log P: 3.3876362
• Molar Refractivity: 113.9647 cm^3
• Polarizability: 39.544857 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -3.56
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 9