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

• ChemBase ID: 718737
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H38N4O2/c1-4-24-20(3)25(28-27-24)26(31)30(18-23-10-7-15-32-23)16-21-11-13-29(14-12-21)17-22-9-6-5-8-19(22)2/h5-6,8-9,21,23H,4,7,10-18H2,1-3H3,(H,27,28)
• InChIKey: MVGKXOQXJCHCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.692079
• LogD (pH = 7.4): 2.1764312
• Log P: 3.984641
• Molar Refractivity: 130.9319 cm^3
• Polarizability: 49.560566 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: 4.15
• LOG S: -4.98
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7