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

• ChemBase ID: 443759
• Molecular Formular: C26H28N6O2S
• Molecular Mass: 488.60452
• Monoisotopic Mass: 488.19944517
• SMILES: n1(c(c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O2S/c1-34-18-23-21(16-28-32(23)26-27-12-9-22(30-26)24-8-5-15-35-24)25(33)29-20-10-13-31(14-11-20)17-19-6-3-2-4-7-19/h2-9,12,15-16,20H,10-11,13-14,17-18H2,1H3,(H,29,33)
• InChIKey: WDFFRVMXUQNIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149438
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33652294
• LogD (pH = 7.4): 2.0800192
• Log P: 3.245937
• Molar Refractivity: 138.1675 cm^3
• Polarizability: 53.220596 Å^3
• Polar Surface Area: 85.17 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: 2.85
• LOG S: -5.53
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7