{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amine

• ChemBase ID: 697996
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCc1nnn[nH]1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCc1nnn[nH]1)C
• InChI: InChI=1S/C12H19N7/c1-3-7-19-9-11(10(2)16-19)8-13-6-4-5-12-14-17-18-15-12/h3,9,13H,1,4-8H2,2H3,(H,14,15,17,18)
• InChIKey: WJYJYCALWHRHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-tetrazol-5-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.91269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.447776
• LogD (pH = 7.4): -1.3512721
• Log P: -1.3542768
• Molar Refractivity: 87.6182 cm^3
• Polarizability: 27.660482 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -1.08
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 8