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

• ChemBase ID: 355700
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H36N4O2/c32-27(26-16-25(28-29-26)20-7-8-20)31(18-24-6-3-13-33-24)17-19-9-11-30(12-10-19)23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,16,19-20,23-24H,3,6-15,17-18H2,(H,28,29)
• InChIKey: PIXRCOIQWFPHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.919705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034759257
• LogD (pH = 7.4): 1.3009746
• Log P: 2.8337412
• Molar Refractivity: 131.3566 cm^3
• Polarizability: 49.944042 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -5.96
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7