1-(2-aminoethyl)-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 325414
• Molecular Formular: C14H20F3N7O
• Molecular Mass: 359.3501096
• Monoisotopic Mass: 359.16814296
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1nnn(c1)CCN)C)C(F)(F)F
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C14H20F3N7O/c1-9(7-24-12(14(15,16)17)5-10(2)21-24)6-19-13(25)11-8-23(4-3-18)22-20-11/h5,8-9H,3-4,6-7,18H2,1-2H3,(H,19,25)
• InChIKey: VHGUBTYVPQMYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.729576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.618817
• LogD (pH = 7.4): -1.7903657
• Log P: 0.3814969
• Molar Refractivity: 107.5882 cm^3
• Polarizability: 31.080593 Å^3
• Polar Surface Area: 103.65 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: -0.06
• LOG S: -3.08
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 8