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

• ChemBase ID: 624330
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(n2ncnc2)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccccc1n1cncn1)C
• InChI: InChI=1S/C17H20N6/c1-3-8-22-11-16(14(2)21-22)10-18-9-15-6-4-5-7-17(15)23-13-19-12-20-23/h3-7,11-13,18H,1,8-10H2,2H3
• InChIKey: TUVSGESPRCZISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[2-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9150813
• LogD (pH = 7.4): 0.7293597
• Log P: 1.9458467
• Molar Refractivity: 104.112 cm^3
• Polarizability: 35.181355 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -1.58
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 7