3-({1-[2-(1H-imidazol-1-yl)acetyl]piperidin-4-yl}methyl)-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 561434
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Cn2cncc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C)Cn1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-23-20(28)26(17-5-3-2-4-6-17)18(22-23)13-16-7-10-25(11-8-16)19(27)14-24-12-9-21-15-24/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3
• InChIKey: ANIJBQSLUZBPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(1H-imidazol-1-yl)acetyl]piperidin-4-yl}methyl)-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-({1-[2-(imidazol-1-yl)acetyl]piperidin-4-yl}methyl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(1H-imidazol-1-ylacetyl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7035444
• LogD (pH = 7.4): 1.1679779
• Log P: 1.2273546
• Molar Refractivity: 104.6596 cm^3
• Polarizability: 39.820824 Å^3
• Polar Surface Area: 74.04 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: -0.28
• LOG S: -3.04
• Polar Surface Area: 77.95 Å^2
• Rotatable Bonds: 5