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

• ChemBase ID: 780276
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C16H19N7O/c1-21(16(24)15-12-22(10-7-17)20-19-15)11-13-3-5-14(6-4-13)23-9-2-8-18-23/h2-6,8-9,12H,7,10-11,17H2,1H3
• InChIKey: WNCGIBMHWOHDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.07
• LOG S: -1.97
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 102.7423 cm^3
• Polarizability: 34.587067 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2826726
• LogD (pH = 7.4): -1.4548713
• Log P: 0.7173806