3-[({[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]pyrrolidin-3-ol

• ChemBase ID: 468485
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(n[nH]c1CNCC1(CCNC1)O)c1ccncc1
• Canonical SMILES: OC1(CNCc2[nH]nc(n2)c2ccncc2)CNCC1
• InChI: InChI=1S/C13H18N6O/c20-13(3-6-15-8-13)9-16-7-11-17-12(19-18-11)10-1-4-14-5-2-10/h1-2,4-5,15-16,20H,3,6-9H2,(H,17,18,19)
• InChIKey: LXVAVROAKUDPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[({[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}amino)methyl]pyrrolidin-3-ol
• Synonyms: 3-({[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]amino}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.794323
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.8718243
• LogD (pH = 7.4): -3.1956658
• Log P: -2.6844666
• Molar Refractivity: 86.2216 cm^3
• Polarizability: 29.625761 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.06
• LOG S: -0.6
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 5