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

• ChemBase ID: 842933
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c[nH]cc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1c[nH]cc1)Cn1cccn1
• InChI: InChI=1S/C17H21N7O/c1-22-15(12-24-9-3-6-19-24)20-21-16(22)14-4-2-8-23(11-14)17(25)13-5-7-18-10-13/h3,5-7,9-10,14,18H,2,4,8,11-12H2,1H3
• InChIKey: IQSPVSFCQHWBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26976693
• LogD (pH = 7.4): 0.27004713
• Log P: 0.27005073
• Molar Refractivity: 106.6822 cm^3
• Polarizability: 34.841637 Å^3
• Polar Surface Area: 84.63 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: -0.98
• LOG S: -2.15
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 4