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

• ChemBase ID: 786589
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2[nH]ccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccc[nH]1)CN1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-22-16(13-23-9-2-3-10-23)20-21-17(22)14-6-5-11-24(12-14)18(25)15-7-4-8-19-15/h4,7-8,14,19H,2-3,5-6,9-13H2,1H3
• InChIKey: BETBHFDUYFVLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1442877
• LogD (pH = 7.4): 0.23340064
• Log P: 0.3849129
• Molar Refractivity: 99.1274 cm^3
• Polarizability: 36.65662 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.75
• LOG S: -2.37
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4