N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 318981
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C20H29N5OS/c1-14-5-6-19(27-14)17-12-18(23-22-17)20(26)21-15-4-3-9-25(13-15)16-7-10-24(2)11-8-16/h5-6,12,15-16H,3-4,7-11,13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: NKPILMTXRZKDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.803835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4116542
• LogD (pH = 7.4): 0.2365817
• Log P: 1.4364243
• Molar Refractivity: 110.9898 cm^3
• Polarizability: 43.20492 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -4.1
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4