4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

• ChemBase ID: 642411
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCCC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C17H27N7O/c1-3-8-18-17(25)22-11-6-14(7-12-22)16-21-20-15(24(16)4-2)13-23-10-5-9-19-23/h5,9-10,14H,3-4,6-8,11-13H2,1-2H3,(H,18,25)
• InChIKey: XMCPGFPSXZLCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3060719
• LogD (pH = 7.4): 0.30635
• Log P: 0.30635357
• Molar Refractivity: 109.0015 cm^3
• Polarizability: 36.248447 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.91
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6