1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 727669
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H23N3OS/c22-18(17-12-16(19-20-17)13-6-7-13)21-10-2-1-4-14(21)8-9-15-5-3-11-23-15/h3,5,11-14H,1-2,4,6-10H2,(H,19,20)
• InChIKey: GCLJKWHLFIEUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6836605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6871903
• LogD (pH = 7.4): 3.6851072
• Log P: 3.6873074
• Molar Refractivity: 93.3101 cm^3
• Polarizability: 35.10674 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.58
• LOG S: -3.81
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5