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

• ChemBase ID: 750069
• Molecular Formular: C26H28N6O3
• Molecular Mass: 472.53892
• Monoisotopic Mass: 472.22228879
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)c1occc1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C26H28N6O3/c1-3-31-14-6-8-18(31)16-28-25(33)20-17-29-32(24(20)23-11-7-15-35-23)26-27-13-12-21(30-26)19-9-4-5-10-22(19)34-2/h4-5,7,9-13,15,17-18H,3,6,8,14,16H2,1-2H3,(H,28,33)
• InChIKey: VDEQJUARHVPUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(2-furyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28554413
• LogD (pH = 7.4): 2.018817
• Log P: 3.2325509
• Molar Refractivity: 133.616 cm^3
• Polarizability: 52.78379 Å^3
• Polar Surface Area: 98.31 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: 3.71
• LOG S: -5.13
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6