3-(1H-imidazol-1-ylmethyl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 862518
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H21N5OS/c1-13-4-5-17(25-13)15-9-16(21-20-15)18(24)23-7-2-3-14(11-23)10-22-8-6-19-12-22/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,20,21)
• InChIKey: GKTMTFKBWREOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.967881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8360149
• LogD (pH = 7.4): 2.2889986
• Log P: 2.368754
• Molar Refractivity: 99.2968 cm^3
• Polarizability: 38.083637 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -2.5
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4