1-(2-methyl-1H-imidazole-4-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 656719
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(nc([nH]c1)C)C(=O)N1CCC(n2nnc(c2)CN2CCCC2)CC1
• Canonical SMILES: O=C(c1nc([nH]c1)C)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-13-18-10-16(19-13)17(25)23-8-4-15(5-9-23)24-12-14(20-21-24)11-22-6-2-3-7-22/h10,12,15H,2-9,11H2,1H3,(H,18,19)
• InChIKey: UUUHHOLPGMSZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-imidazole-4-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(2-methyl-1H-imidazole-4-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-[(2-methyl-1H-imidazol-4-yl)carbonyl]-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.425297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8520787
• LogD (pH = 7.4): -0.29537997
• Log P: -0.052783906
• Molar Refractivity: 106.2962 cm^3
• Polarizability: 35.787876 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -2.11
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4