3-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyridin-4-amine

• ChemBase ID: 780248
• Molecular Formular: C10H13N5
• Molecular Mass: 203.24372
• Monoisotopic Mass: 203.11709544
• SMILES: n1(cnnc1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1cnnc1
• InChI: InChI=1S/C10H13N5/c1-9-6-11-3-2-10(9)12-4-5-15-7-13-14-8-15/h2-3,6-8H,4-5H2,1H3,(H,11,12)
• InChIKey: PBGBJCLVAPIZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyridin-4-amine
• IUPAC Traditional name: 3-methyl-N-[2-(1,2,4-triazol-4-yl)ethyl]pyridin-4-amine
• Synonyms: 3-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2966048
• LogD (pH = 7.4): -1.2438025
• Log P: -0.31175184
• Molar Refractivity: 61.2928 cm^3
• Polarizability: 21.468264 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.18
• LOG S: -2.15
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4