N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 405523
• Molecular Formular: C23H23N5O5
• Molecular Mass: 449.45922
• Monoisotopic Mass: 449.16991886
• SMILES: n1(c(c(cn1)C(=O)NCc1c(c(OC)ccc1)OC)COC)c1nc(c2occc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C23H23N5O5/c1-30-14-18-16(22(29)25-12-15-6-4-7-20(31-2)21(15)32-3)13-26-28(18)23-24-10-9-17(27-23)19-8-5-11-33-19/h4-11,13H,12,14H2,1-3H3,(H,25,29)
• InChIKey: SFOPXYICRNISBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
• Synonyms: N-(2,3-dimethoxybenzyl)-1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9410715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1868856
• LogD (pH = 7.4): 2.186886
• Log P: 2.186887
• Molar Refractivity: 121.1438 cm^3
• Polarizability: 46.489304 Å^3
• Polar Surface Area: 113.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.12
• LOG S: -4.78
• Polar Surface Area: 113.53 Å^2
• Rotatable Bonds: 6