ethyl 1-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 402253
• Molecular Formular: C24H26FN5O4
• Molecular Mass: 467.4927432
• Monoisotopic Mass: 467.19688256
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C24H26FN5O4/c1-4-34-23(32)16-8-11-29(12-9-16)22(31)18-14-27-30(15(18)2)24-26-10-7-20(28-24)17-5-6-21(33-3)19(25)13-17/h5-7,10,13-14,16H,4,8-9,11-12H2,1-3H3
• InChIKey: IVLAXWYYHKBBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-({1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9058037
• LogD (pH = 7.4): 2.9058127
• Log P: 2.9058127
• Molar Refractivity: 124.3949 cm^3
• Polarizability: 47.49814 Å^3
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.11
• LOG S: -5.72
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 4