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

• ChemBase ID: 860518
• Molecular Formular: C20H31N7O
• Molecular Mass: 385.50644
• Monoisotopic Mass: 385.25900865
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]nc(c2)CC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C20H31N7O/c1-3-16-13-17(22-21-16)20(28)26-11-7-15(8-12-26)19-24-23-18(27(19)4-2)14-25-9-5-6-10-25/h13,15H,3-12,14H2,1-2H3,(H,21,22)
• InChIKey: WDWHYTAEUVPZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9070417
• LogD (pH = 7.4): 0.48262656
• Log P: 0.64201933
• Molar Refractivity: 112.177 cm^3
• Polarizability: 41.210686 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.4
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 6