4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 387499
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]ccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc[nH]1)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7O/c1-3-26-17(13-25-12-9-20-14(25)2)22-23-18(26)15-6-10-24(11-7-15)19(27)16-5-4-8-21-16/h4-5,8-9,12,15,21H,3,6-7,10-11,13H2,1-2H3
• InChIKey: XNNIPHXOQHNJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1H-pyrrole-2-carbonyl)piperidine
• Synonyms: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1H-pyrrol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81371915
• LogD (pH = 7.4): -0.03093957
• Log P: 0.19136307
• Molar Refractivity: 104.8511 cm^3
• Polarizability: 38.442543 Å^3
• Polar Surface Area: 84.63 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: -1.16
• LOG S: -2.2
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 5