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

• ChemBase ID: 332947
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)N(C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)N(C)C
• InChI: InChI=1S/C15H23N7O/c1-19(2)15(23)22-7-4-5-12(9-22)14-18-17-13(20(14)3)10-21-8-6-16-11-21/h6,8,11-12H,4-5,7,9-10H2,1-3H3
• InChIKey: DCUUWWYJBZNDOI-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,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3983264
• LogD (pH = 7.4): -0.93356466
• Log P: -0.87285525
• Molar Refractivity: 88.6711 cm^3
• Polarizability: 32.587223 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.13
• LOG S: -2.71
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 3