(1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)methanol

• ChemBase ID: 795191
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C24H27N5O3/c1-32-21-5-3-2-4-18(21)20-8-11-25-24(27-20)29-22(17-6-7-17)19(14-26-29)23(31)28-12-9-16(15-30)10-13-28/h2-5,8,11,14,16-17,30H,6-7,9-10,12-13,15H2,1H3
• InChIKey: DPEPFAJRUXVIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)methanol
• Synonyms: [1-({5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.389721
• LogD (pH = 7.4): 2.3897278
• Log P: 2.3897278
• Molar Refractivity: 122.0146 cm^3
• Polarizability: 46.923103 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.13
• LOG S: -5.41
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5