2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 500951
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CSc2nc(n[nH]2)N)CCC1
• Canonical SMILES: Nc1n[nH]c(n1)SCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N7OS/c17-15-20-16(22-21-15)25-9-13(24)23-7-3-4-10(8-23)14-18-11-5-1-2-6-12(11)19-14/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)(H3,17,20,21,22)
• InChIKey: OWAQYVXHQFBSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 5-({2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.265171
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1966183
• LogD (pH = 7.4): 1.3919437
• Log P: 1.3952289
• Molar Refractivity: 98.6393 cm^3
• Polarizability: 37.743942 Å^3
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.53
• LOG S: -3.11
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 4