methyl 2-(5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase ID: 863628
• Molecular Formular: C17H24ClN5O2
• Molecular Mass: 365.85776
• Monoisotopic Mass: 365.16185271
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H24ClN5O2/c1-11-14(17(18)22(2)21-11)10-23-6-4-12(5-7-23)15-8-13(19-20-15)9-16(24)25-3/h8,12H,4-7,9-10H2,1-3H3,(H,19,20)
• InChIKey: UVRVEBOQXHIRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• IUPAC Traditional name: methyl 2-(5-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• Synonyms: methyl (5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7617064
• LogD (pH = 7.4): 0.93139255
• Log P: 1.3798414
• Molar Refractivity: 109.0337 cm^3
• Polarizability: 37.073376 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -1.71
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6