4-benzyl-3-{1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 462499
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)[C@@H]2C[C@@H]2CCC)CC1)Cc1ccccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-6-17-13-18(17)20(26)24-11-9-16(10-12-24)19-22-23-21(27)25(19)14-15-7-4-3-5-8-15/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,23,27)/t17-,18+/m0/s1
• InChIKey: UVXCCNDMEGAFAA-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-{1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-{1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-(1-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.0577588
• LogD (pH = 7.4): 3.057444
• Log P: 3.0577636
• Molar Refractivity: 103.8222 cm^3
• Polarizability: 40.0468 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.499121
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.92
• LOG S: -3.53
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3