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

• ChemBase ID: 548137
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n1nc2c(n1CCCNCc1c(nn(c1)CC=C)C)cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCn1nnc2c1cccc2)C
• InChI: InChI=1S/C17H22N6/c1-3-10-22-13-15(14(2)20-22)12-18-9-6-11-23-17-8-5-4-7-16(17)19-21-23/h3-5,7-8,13,18H,1,6,9-12H2,2H3
• InChIKey: JUERKFRGOFONRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9851565
• LogD (pH = 7.4): 0.3131595
• Log P: 2.1354678
• Molar Refractivity: 114.1341 cm^3
• Polarizability: 36.043842 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.24
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 8