3-(5-methylfuran-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 738578
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-13-4-5-18(25-13)16-11-17(22-21-16)19(24)20-14-6-8-23(9-7-14)12-15-3-2-10-26-15/h2-5,10-11,14H,6-9,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: OABALBGPOVNRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-[1-(2-thienylmethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.900836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6369388
• LogD (pH = 7.4): 1.0957241
• Log P: 1.6559422
• Molar Refractivity: 102.8564 cm^3
• Polarizability: 39.66151 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -3.04
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5