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

• ChemBase ID: 580128
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2cscc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)Cc1cscc1
• InChI: InChI=1S/C19H27N5OS/c1-22-17(13-23-7-2-3-8-23)20-21-19(22)16-4-9-24(10-5-16)18(25)12-15-6-11-26-14-15/h6,11,14,16H,2-5,7-10,12-13H2,1H3
• InChIKey: VROUBNARHJMPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• Synonyms: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-thienylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.540636
• LogD (pH = 7.4): 0.8378587
• Log P: 0.98972756
• Molar Refractivity: 105.8023 cm^3
• Polarizability: 39.65489 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.39
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5