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

• ChemBase ID: 721338
• Molecular Formular: C23H24N6O2S
• Molecular Mass: 448.54066
• Monoisotopic Mass: 448.16814504
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C23H24N6O2S/c1-16-13-26-23(28-21(16)20-6-4-12-32-20)29-19(15-31-2)18(14-27-29)22(30)25-9-3-5-17-7-10-24-11-8-17/h4,6-8,10-14H,3,5,9,15H2,1-2H3,(H,25,30)
• InChIKey: ZYYGAPGZNUBRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.042167
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.131408
• LogD (pH = 7.4): 3.2463655
• Log P: 3.2481098
• Molar Refractivity: 124.9567 cm^3
• Polarizability: 47.767033 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.18
• LOG S: -6.28
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 8