4-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 726038
• Molecular Formular: C15H19N7S
• Molecular Mass: 329.42326
• Monoisotopic Mass: 329.14226464
• SMILES: c1(c2n(Cc3nc(sc3)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1scc(n1)Cn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C15H19N7S/c1-11-18-12(10-23-11)8-21-7-6-17-15(21)14-9-22(20-19-14)13-2-4-16-5-3-13/h6-7,9-10,13,16H,2-5,8H2,1H3
• InChIKey: QUMQIGNEVXRNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.516686
• LogD (pH = 7.4): -1.8416079
• Log P: 0.76761734
• Molar Refractivity: 109.7954 cm^3
• Polarizability: 34.18599 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -1.7
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4