1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 688106
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-24-17(12-16(22-24)14(2)3)19(25)23-10-8-20(26,9-11-23)18-7-6-15(4)13-21-18/h6-7,12-14,26H,5,8-11H2,1-4H3
• InChIKey: NBMNGKNRWYIJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8800412
• LogD (pH = 7.4): 1.9969661
• Log P: 1.9987004
• Molar Refractivity: 112.991 cm^3
• Polarizability: 38.5833 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -2.11
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4