1-(4-methyl-1H-imidazole-5-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 459551
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nc[nH]2)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-13-16(20-12-19-13)18(26)25-9-5-14(6-10-25)17-22-21-15(23(17)2)11-24-7-3-4-8-24/h12,14H,3-11H2,1-2H3,(H,19,20)
• InChIKey: GIVUHFINLXBVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-imidazole-5-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.92402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4997847
• LogD (pH = 7.4): -0.9919592
• Log P: -0.83797854
• Molar Refractivity: 102.0689 cm^3
• Polarizability: 37.548218 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: 0.06
• LOG S: -3.17
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4