N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 544995
• Molecular Formular: C18H23FN8O
• Molecular Mass: 386.4266232
• Monoisotopic Mass: 386.19788562
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN8O/c1-12(2)26(3)10-16-22-24-25-27(16)11-17(28)20-8-14-9-21-23-18(14)13-4-6-15(19)7-5-13/h4-7,9,12H,8,10-11H2,1-3H3,(H,20,28)(H,21,23)
• InChIKey: SVKOEZJZNDPWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111353
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18468861
• LogD (pH = 7.4): 1.1864523
• Log P: 1.2398094
• Molar Refractivity: 116.6558 cm^3
• Polarizability: 39.881958 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -2.76
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 8