2-(4-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase ID: 497608
• Molecular Formular: C24H24N6O4
• Molecular Mass: 460.48516
• Monoisotopic Mass: 460.18590328
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)COC)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C24H24N6O4/c1-33-16-20-17(15-26-30(20)24-25-9-8-18(27-24)22-7-4-14-34-22)23(32)29-12-10-28(11-13-29)19-5-2-3-6-21(19)31/h2-9,14-15,31H,10-13,16H2,1H3
• InChIKey: IFNWZNYWJWXXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC Traditional name: 2-(4-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carbonyl}piperazin-1-yl)phenol
• Synonyms: 2-(4-{[1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1981945
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.435798
• LogD (pH = 7.4): 2.435415
• Log P: 2.4361072
• Molar Refractivity: 127.031 cm^3
• Polarizability: 47.991085 Å^3
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.52
• LOG S: -5.58
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 5