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

• ChemBase ID: 757681
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)NCCC)CCC1)C
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H25N7O/c1-3-6-18-16(24)23-8-4-5-13(10-23)15-20-19-14(21(15)2)11-22-9-7-17-12-22/h7,9,12-13H,3-6,8,10-11H2,1-2H3,(H,18,24)
• InChIKey: KWYPRKSIGAVTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7426722
• LogD (pH = 7.4): -0.27791038
• Log P: -0.21720095
• Molar Refractivity: 93.047 cm^3
• Polarizability: 34.42035 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.08
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5