N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 487605
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c2c1CCC2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H34N4O3/c1-30-15-14-28(24(29)23-20-7-5-8-21(20)25-26-23)16-18-10-12-27(13-11-18)17-19-6-3-4-9-22(19)31-2/h3-4,6,9,18H,5,7-8,10-17H2,1-2H3,(H,25,26)
• InChIKey: HNNVNIOTUHXAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.053423163
• LogD (pH = 7.4): 1.7113316
• Log P: 2.740285
• Molar Refractivity: 123.5463 cm^3
• Polarizability: 46.636143 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -3.83
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 7