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

• ChemBase ID: 402041
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cn2nc3c(n2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H23N7O2/c1-3-24-17(21-22(2)18(24)27)13-7-6-10-23(11-13)16(26)12-25-19-14-8-4-5-9-15(14)20-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
• InChIKey: OPPNRUOICRGTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3016411
• LogD (pH = 7.4): 1.3016415
• Log P: 1.3016415
• Molar Refractivity: 110.5882 cm^3
• Polarizability: 38.705883 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.48
• Polar Surface Area: 90.84 Å^2
• Rotatable Bonds: 4