N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-cyclohexyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 634318
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(C(=O)NC2CCN(c3c(C#N)cccn3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c22-13-16-7-4-10-23-20(16)27-11-8-17(9-12-27)25-21(28)18-14-24-26-19(18)15-5-2-1-3-6-15/h4,7,10,14-15,17H,1-3,5-6,8-9,11-12H2,(H,24,26)(H,25,28)
• InChIKey: QQTYZRFZYQHJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7463803
• LogD (pH = 7.4): 2.7468953
• Log P: 2.7474263
• Molar Refractivity: 109.342 cm^3
• Polarizability: 40.373837 Å^3
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.78
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 4