2-[4-(3-cyanopyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-cyclohexyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 497644
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)Cn1ncc(c1)c1c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1c1cnn(c1)CC(=O)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C20H21N7O/c21-11-15-5-4-9-22-20(15)16-12-24-26(13-16)14-19(28)25-18-8-10-23-27(18)17-6-2-1-3-7-17/h4-5,8-10,12-13,17H,1-3,6-7,14H2,(H,25,28)
• InChIKey: ZCFFFMLLXFDAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-cyanopyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-cyclohexyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(3-cyanopyridin-2-yl)pyrazol-1-yl]-N-(2-cyclohexylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-(3-cyanopyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-cyclohexyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.030842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3012114
• LogD (pH = 7.4): 2.3013098
• Log P: 2.3013122
• Molar Refractivity: 126.8231 cm^3
• Polarizability: 40.554558 Å^3
• Polar Surface Area: 101.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -4.07
• Polar Surface Area: 101.42 Å^2
• Rotatable Bonds: 5