3-(1H-pyrazol-5-yl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase ID: 372827
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: n1(c2nccs2)c(CN2CC(c3[nH]ncc3)CCC2)ccc1
• Canonical SMILES: C1CN(CC(C1)c1ccn[nH]1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C16H19N5S/c1-3-13(15-5-6-18-19-15)11-20(8-1)12-14-4-2-9-21(14)16-17-7-10-22-16/h2,4-7,9-10,13H,1,3,8,11-12H2,(H,18,19)
• InChIKey: QAQWOHZRHWKLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-5-yl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• Synonyms: 3-(1H-pyrazol-5-yl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2940761
• LogD (pH = 7.4): 1.4538288
• Log P: 2.5981824
• Molar Refractivity: 99.241 cm^3
• Polarizability: 33.58397 Å^3
• Polar Surface Area: 49.74 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: 2.37
• LOG S: -3.55
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4