1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 535717
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(cs1)C)c1ccccc1
• Canonical SMILES: Cc1csc(n1)Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C19H23N5OS/c1-14-13-26-18(21-14)12-23-19(25)24(16-5-3-2-4-6-16)17(22-23)11-15-7-9-20-10-8-15/h2-6,13,15,20H,7-12H2,1H3
• InChIKey: IJUPVQXPBNXDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8074557
• LogD (pH = 7.4): -0.3491534
• Log P: 2.425434
• Molar Refractivity: 101.4828 cm^3
• Polarizability: 39.16158 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -4.05
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5