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

• ChemBase ID: 622382
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1CCC2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H34N4O2/c1-3-28(24(29)23-21-10-5-11-22(21)25-26-23)17-19-8-6-13-27(16-19)14-12-18-7-4-9-20(15-18)30-2/h4,7,9,15,19H,3,5-6,8,10-14,16-17H2,1-2H3,(H,25,26)
• InChIKey: JVAMWLYMVROHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37338877
• LogD (pH = 7.4): 2.0409968
• Log P: 3.4742863
• Molar Refractivity: 121.9076 cm^3
• Polarizability: 45.865078 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.65
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6