3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 680988
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2nc(sc2)C)CCC1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H21N7OS/c1-12-19-14(10-26-12)17(25)24-6-3-4-13(8-24)16-21-20-15(22(16)2)9-23-7-5-18-11-23/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3
• InChIKey: JZUARBMXSBWTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.49025357
• LogD (pH = 7.4): -0.025488999
• Log P: 0.03522044
• Molar Refractivity: 100.1486 cm^3
• Polarizability: 36.73691 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.0
• LOG S: -2.36
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4