3-(1-methyl-1H-imidazole-2-carbonyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 558925
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H19N5O2S/c1-22-8-6-19-17(22)16(24)12-4-2-7-23(11-12)18(25)13-10-20-21-15(13)14-5-3-9-26-14/h3,5-6,8-10,12H,2,4,7,11H2,1H3,(H,20,21)
• InChIKey: NTZARJQMLRRSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• Synonyms: (1-methyl-1H-imidazol-2-yl)(1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8353493
• LogD (pH = 7.4): 1.8429551
• Log P: 1.851654
• Molar Refractivity: 99.645 cm^3
• Polarizability: 38.169846 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.21
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4