N-cyclopentyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 488115
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)n[nH]c(c1)C
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1n[nH]c(c1)C)C1CCCC1
• InChI: InChI=1S/C25H36N4O/c1-19-7-3-4-8-22(19)13-16-28-14-11-21(12-15-28)18-29(23-9-5-6-10-23)25(30)24-17-20(2)26-27-24/h3-4,7-8,17,21,23H,5-6,9-16,18H2,1-2H3,(H,26,27)
• InChIKey: YBKIGVRQEINZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-cyclopentyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.896512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2098542
• LogD (pH = 7.4): 2.648697
• Log P: 4.4012566
• Molar Refractivity: 124.486 cm^3
• Polarizability: 47.03956 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -5.51
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7