1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 697789
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)(O)CN1CCCC1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-23-17(12-16(20-23)15(2)3)18(24)22-11-7-8-19(25,14-22)13-21-9-5-6-10-21/h12,15,25H,4-11,13-14H2,1-3H3
• InChIKey: UDZCVRRIWZVAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8565766
• LogD (pH = 7.4): -0.4390041
• Log P: 1.4744729
• Molar Refractivity: 111.2054 cm^3
• Polarizability: 38.133995 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.23
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5