6-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 647056
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C20H21N5O3/c1-28-15-6-2-4-13(8-15)19-16(10-23-24-19)20(27)25-7-3-5-14(11-25)17-9-18(26)22-12-21-17/h2,4,6,8-10,12,14H,3,5,7,11H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: WPTNVQKAFDFKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 6-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5862255
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3751588
• LogD (pH = 7.4): 2.3749075
• Log P: 2.3751884
• Molar Refractivity: 105.037 cm^3
• Polarizability: 40.335407 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.32
• LOG S: -3.95
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 4