1-(1H-pyrazole-3-carbonyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 846614
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4ncsc4)ccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1n[nH]cc1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-15-3-1-2-14(10-15)17-11-27-12-20-17)13-5-8-24(9-6-13)19(26)16-4-7-21-23-16/h1-4,7,10-13H,5-6,8-9H2,(H,21,23)(H,22,25)
• InChIKey: JVILGYXQOIEVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazole-3-carbonyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1H-pyrazole-3-carbonyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1H-pyrazol-3-ylcarbonyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.160478
• LogD (pH = 7.4): 2.1600375
• Log P: 2.1605535
• Molar Refractivity: 104.877 cm^3
• Polarizability: 39.823124 Å^3
• Polar Surface Area: 90.98 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: 0.61
• LOG S: -2.5
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4