3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 491557
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H31N5O2/c1-27(15-12-18-7-2-3-13-24-18)21(29)11-10-17-6-5-14-28(16-17)23(30)22-19-8-4-9-20(19)25-26-22/h2-3,7,13,17H,4-6,8-12,14-16H2,1H3,(H,25,26)
• InChIKey: XRRJHPYUSOAIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.94689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9390036
• LogD (pH = 7.4): 1.9823965
• Log P: 1.9829811
• Molar Refractivity: 116.8874 cm^3
• Polarizability: 44.059685 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -5.44
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7