4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 340119
• Molecular Formular: C16H21N9O
• Molecular Mass: 355.39764
• Monoisotopic Mass: 355.18690634
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2n[nH]cc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1n[nH]cc1)Cn1cncn1
• InChI: InChI=1S/C16H21N9O/c1-2-25-14(9-24-11-17-10-19-24)21-22-15(25)12-4-7-23(8-5-12)16(26)13-3-6-18-20-13/h3,6,10-12H,2,4-5,7-9H2,1H3,(H,18,20)
• InChIKey: LIZDMQHKEFHGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322464
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6057924
• LogD (pH = 7.4): -0.60593784
• Log P: -0.6054182
• Molar Refractivity: 109.3155 cm^3
• Polarizability: 34.971188 Å^3
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.16
• LOG S: -1.26
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 5