N-(2-cyclopropylphenyl)-2-{3-[3-(pyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 559485
• Molecular Formular: C24H21N5O
• Molecular Mass: 395.45644
• Monoisotopic Mass: 395.17461032
• SMILES: n1n(CC(=O)Nc2c(C3CC3)cccc2)ccc1c1cc(c2ncccn2)ccc1
• Canonical SMILES: O=C(Nc1ccccc1C1CC1)Cn1ccc(n1)c1cccc(c1)c1ncccn1
• InChI: InChI=1S/C24H21N5O/c30-23(27-22-8-2-1-7-20(22)17-9-10-17)16-29-14-11-21(28-29)18-5-3-6-19(15-18)24-25-12-4-13-26-24/h1-8,11-15,17H,9-10,16H2,(H,27,30)
• InChIKey: WMIWUGXRSMAWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyclopropylphenyl)-2-{3-[3-(pyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-cyclopropylphenyl)-2-{3-[3-(pyrimidin-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-cyclopropylphenyl)-2-{3-[3-(2-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.264595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.556573
• LogD (pH = 7.4): 4.5567327
• Log P: 4.5567355
• Molar Refractivity: 138.5515 cm^3
• Polarizability: 45.80357 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.65
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6