1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 491436
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)CCc1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-16-18(21(28)26(2)13-11-17-7-4-3-5-8-17)15-24-27(16)22-23-12-10-19(25-22)20-9-6-14-29-20/h3-10,12,14-15H,11,13H2,1-2H3
• InChIKey: CJWTZYYJQNNRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-phenylethyl)pyrazole-4-carboxamide
• Synonyms: 1-[4-(2-furyl)-2-pyrimidinyl]-N,5-dimethyl-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4183414
• LogD (pH = 7.4): 3.4183502
• Log P: 3.4183505
• Molar Refractivity: 111.5742 cm^3
• Polarizability: 42.50379 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.97
• LOG S: -5.4
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6