3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 414416
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: n1[nH]c(c(c1CCC(=O)NC1CN(Cc2sccc2)CCC1)C)C
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1cccs1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H26N4OS/c1-13-14(2)20-21-17(13)7-8-18(23)19-15-5-3-9-22(11-15)12-16-6-4-10-24-16/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: YHAJIRNIOMKMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(2-thienylmethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0486936
• LogD (pH = 7.4): 1.7218817
• Log P: 2.4849424
• Molar Refractivity: 98.8728 cm^3
• Polarizability: 37.48985 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.35
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6