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

• ChemBase ID: 515875
• Molecular Formular: C23H23N5O4
• Molecular Mass: 433.45982
• Monoisotopic Mass: 433.17500424
• SMILES: n1(c(c(cn1)C(=O)NCCc1cc(c(cc1)OC)OC)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COc1cc(CCNC(=O)c2cnn(c2C)c2nccc(n2)c2ccco2)ccc1OC
• InChI: InChI=1S/C23H23N5O4/c1-15-17(22(29)24-10-8-16-6-7-20(30-2)21(13-16)31-3)14-26-28(15)23-25-11-9-18(27-23)19-5-4-12-32-19/h4-7,9,11-14H,8,10H2,1-3H3,(H,24,29)
• InChIKey: BMMTZCWWOQHWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5865345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8793228
• LogD (pH = 7.4): 2.8793314
• Log P: 2.8793318
• Molar Refractivity: 119.6039 cm^3
• Polarizability: 45.708366 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.74
• LOG S: -5.95
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6