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

• ChemBase ID: 556592
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(C(=O)NC2CCN(Cc3ncccc3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H29N5O/c27-21(19-14-23-25-20(19)16-6-2-1-3-7-16)24-17-9-12-26(13-10-17)15-18-8-4-5-11-22-18/h4-5,8,11,14,16-17H,1-3,6-7,9-10,12-13,15H2,(H,23,25)(H,24,27)
• InChIKey: OSJOSZCQVDASAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.320237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58630484
• LogD (pH = 7.4): 2.027765
• Log P: 2.2116973
• Molar Refractivity: 106.8988 cm^3
• Polarizability: 40.754704 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -2.25
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5