2-[(2E)-but-2-en-1-yl]-5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3,4-oxadiazole

• ChemBase ID: 693250
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N1Cc2c(n[nH]c2CC1)C1CCC1
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C17H21N5O2/c1-2-3-7-14-19-21-16(24-14)17(23)22-9-8-13-12(10-22)15(20-18-13)11-5-4-6-11/h2-3,11H,4-10H2,1H3,(H,18,20)/b3-2+
• InChIKey: KQKVIEILEBWUSF-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-but-2-en-1-yl]-5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[(2E)-but-2-en-1-yl]-5-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3,4-oxadiazole
• Synonyms: 5-({5-[(2E)-but-2-en-1-yl]-1,3,4-oxadiazol-2-yl}carbonyl)-3-cyclobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.096188
• LogD (pH = 7.4): 1.096614
• Log P: 1.0966195
• Molar Refractivity: 92.908 cm^3
• Polarizability: 33.207836 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.0
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4