1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 783557
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCc2sccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCc1cccs1
• InChI: InChI=1S/C19H24N6OS/c1-23-17(13-24-10-8-20-14-24)21-22-19(23)15-4-2-9-25(12-15)18(26)7-6-16-5-3-11-27-16/h3,5,8,10-11,14-15H,2,4,6-7,9,12-13H2,1H3
• InChIKey: SKJOMTYNZTUDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(2-thienyl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.67965686
• LogD (pH = 7.4): 1.1444186
• Log P: 1.2051281
• Molar Refractivity: 106.5678 cm^3
• Polarizability: 39.684742 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -3.12
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6