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

• ChemBase ID: 551561
• Molecular Formular: C12H19N7O
• Molecular Mass: 277.32556
• Monoisotopic Mass: 277.16510826
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C12H19N7O/c1-3-9(11-4-6-14-18(11)2)15-12(20)10-8-19(7-5-13)17-16-10/h4,6,8-9H,3,5,7,13H2,1-2H3,(H,15,20)
• InChIKey: JHDBOXQSNQXKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3052258
• LogD (pH = 7.4): -2.4770927
• Log P: -0.30515537
• Molar Refractivity: 97.2076 cm^3
• Polarizability: 27.973553 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.4
• LOG S: -1.34
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6