methyl 3-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 746235
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H27N5O2/c1-15-10-18(11-16(2)21-15)23-8-6-22(7-9-23)13-17-12-20-24(14-17)5-4-19(25)26-3/h10-12,14H,4-9,13H2,1-3H3
• InChIKey: LUCJKMPFKZHLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5358033
• LogD (pH = 7.4): -0.80402285
• Log P: 0.9867004
• Molar Refractivity: 112.6319 cm^3
• Polarizability: 38.636173 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -2.04
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7