N-(1-benzylpiperidin-4-yl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 335472
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-4-25-20(14-19(23-25)16(2)3)21(26)22-18-10-12-24(13-11-18)15-17-8-6-5-7-9-17/h5-9,14,16,18H,4,10-13,15H2,1-3H3,(H,22,26)
• InChIKey: BCBYDFVCFJICPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.519255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08855458
• LogD (pH = 7.4): 1.638596
• Log P: 2.878403
• Molar Refractivity: 117.4192 cm^3
• Polarizability: 40.46447 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6