5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 521396
• Molecular Formular: C22H21N7O2
• Molecular Mass: 415.44784
• Monoisotopic Mass: 415.17567295
• SMILES: n1(c(c(cn1)C(=O)NCCCOc1cnccc1)C)c1nc(c2cnccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccnc1)NCCCOc1cccnc1
• InChI: InChI=1S/C22H21N7O2/c1-16-19(21(30)25-10-4-12-31-18-6-3-9-24-14-18)15-27-29(16)22-26-11-7-20(28-22)17-5-2-8-23-13-17/h2-3,5-9,11,13-15H,4,10,12H2,1H3,(H,25,30)
• InChIKey: ALDODBNTOIAFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-1-[4-(pyridin-3-yl)pyrimidin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]pyrazole-4-carboxamide
• Synonyms: 5-methyl-N-[3-(3-pyridinyloxy)propyl]-1-[4-(3-pyridinyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589914
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2984176
• LogD (pH = 7.4): 1.3887037
• Log P: 1.3899579
• Molar Refractivity: 116.0228 cm^3
• Polarizability: 44.512417 Å^3
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.69
• LOG S: -5.16
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 8