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

• ChemBase ID: 854897
• Molecular Formular: C21H20N6O2S
• Molecular Mass: 420.4875
• Monoisotopic Mass: 420.13684491
• SMILES: n1(c(c(cn1)C(=O)NCCc1ncccc1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C21H20N6O2S/c1-29-14-18-16(20(28)23-10-7-15-5-2-3-9-22-15)13-25-27(18)21-24-11-8-17(26-21)19-6-4-12-30-19/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,23,28)
• InChIKey: QPXBZTUIACRCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0369835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.275945
• LogD (pH = 7.4): 2.3193576
• Log P: 2.3199432
• Molar Refractivity: 114.7367 cm^3
• Polarizability: 44.1677 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.6
• LOG S: -5.76
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7