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

• ChemBase ID: 503883
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(n2nnc(c2)CC(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1nnc(c1)CC(C)C)C(C)C
• InChI: InChI=1S/C20H32N6O/c1-6-25-19(12-18(22-25)15(4)5)20(27)24-9-7-17(8-10-24)26-13-16(21-23-26)11-14(2)3/h12-15,17H,6-11H2,1-5H3
• InChIKey: RAWASPJOECRSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7710865
• LogD (pH = 7.4): 2.7711592
• Log P: 2.7711601
• Molar Refractivity: 129.4016 cm^3
• Polarizability: 40.32729 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.65
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6