N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 558475
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H27N7O/c1-13-9-14(2)24(21-13)8-4-7-19-17(25)16-12-23(22-20-16)11-15-5-3-6-18-10-15/h9,12,15,18H,3-8,10-11H2,1-2H3,(H,19,25)
• InChIKey: FETUAVLYFBMJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.12
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.9872763
• LogD (pH = 7.4): -2.5125463
• Log P: 0.09863596
• Molar Refractivity: 119.3961 cm^3
• Polarizability: 36.348637 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.748276
• H Acceptors: 5