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

• ChemBase ID: 506398
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: C(=O)(c1c[nH]nc1)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1c[nH]nc1)C1CCCC1
• InChI: InChI=1S/C24H34N4O/c1-19-6-2-3-7-21(19)12-15-27-13-10-20(11-14-27)18-28(23-8-4-5-9-23)24(29)22-16-25-26-17-22/h2-3,6-7,16-17,20,23H,4-5,8-15,18H2,1H3,(H,25,26)
• InChIKey: UBXRKWOXFHHJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.048232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62447107
• LogD (pH = 7.4): 2.0624113
• Log P: 3.5527945
• Molar Refractivity: 119.7083 cm^3
• Polarizability: 45.271618 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: 4.04
• LOG S: -4.52
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7