4-{3-cyclopropyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase ID: 628029
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1CC1)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1[nH]nc(c1)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C19H24N6S/c1-12-3-6-17(26-12)15-11-16(22-21-15)19-20-18(13-4-5-13)23-25(19)14-7-9-24(2)10-8-14/h3,6,11,13-14H,4-5,7-10H2,1-2H3,(H,21,22)
• InChIKey: CRKKQTNSJQBNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-cyclopropyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{3-cyclopropyl-5-[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]-1,2,4-triazol-1-yl}-1-methylpiperidine
• Synonyms: 4-{3-cyclopropyl-5-[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29736513
• LogD (pH = 7.4): 1.9748106
• Log P: 3.182752
• Molar Refractivity: 126.9871 cm^3
• Polarizability: 41.19334 Å^3
• Polar Surface Area: 62.63 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: 2.5
• LOG S: -3.01
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4