5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 524595
• Molecular Formular: C25H20N6O3
• Molecular Mass: 452.4647
• Monoisotopic Mass: 452.15968853
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)c1occc1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1c1ccco1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H20N6O3/c1-33-21-9-3-2-8-18(21)20-11-13-27-25(30-20)31-23(22-10-6-14-34-22)19(16-29-31)24(32)28-15-17-7-4-5-12-26-17/h2-14,16H,15H2,1H3,(H,28,32)
• InChIKey: AJBAXKUBUOHOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 5-(2-furyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 1
• Log P: 2.6
• LOG S: -6.24

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.236994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9618359
• LogD (pH = 7.4): 2.9795747
• Log P: 2.9798064
• Molar Refractivity: 125.5706 cm^3
• Polarizability: 49.62693 Å^3
• Polar Surface Area: 107.96 Å^2