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

• ChemBase ID: 543737
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H36N4O2/c1-19-5-2-3-6-22(19)17-29-12-10-20(11-13-29)16-30(18-23-7-4-14-32-23)26(31)25-15-24(27-28-25)21-8-9-21/h2-3,5-6,15,20-21,23H,4,7-14,16-18H2,1H3,(H,27,28)
• InChIKey: WQLUOWCMSPCZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.810481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.258448
• LogD (pH = 7.4): 1.7414668
• Log P: 3.0539587
• Molar Refractivity: 128.663 cm^3
• Polarizability: 48.907898 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: 3.84
• LOG S: -5.17
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8