1-(3-{4-[(dimethylamino)methyl]piperidine-1-carbonyl}phenyl)-4-ethyl-3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 764501
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c(c(c(n1)C)CC)O)c1cc(C(=O)N2CCC(CN(C)C)CC2)ccc1
• Canonical SMILES: CCc1c(C)nn(c1O)c1cccc(c1)C(=O)N1CCC(CC1)CN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-19-15(2)22-25(21(19)27)18-8-6-7-17(13-18)20(26)24-11-9-16(10-12-24)14-23(3)4/h6-8,13,16,27H,5,9-12,14H2,1-4H3
• InChIKey: UIHWQQGDLYNMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(dimethylamino)methyl]piperidine-1-carbonyl}phenyl)-4-ethyl-3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-(3-{4-[(dimethylamino)methyl]piperidine-1-carbonyl}phenyl)-4-ethyl-5-methylpyrazol-3-ol
• Synonyms: 1-[3-({4-[(dimethylamino)methyl]piperidin-1-yl}carbonyl)phenyl]-4-ethyl-3-methyl-1H-pyrazol-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.809217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27657983
• LogD (pH = 7.4): 1.3238652
• Log P: 1.7836121
• Molar Refractivity: 109.0285 cm^3
• Polarizability: 41.7393 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: 2.33
• LOG S: -3.89
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5