2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 566390
• Molecular Formular: C19H22ClN5O
• Molecular Mass: 371.86388
• Monoisotopic Mass: 371.15128803
• SMILES: c1(=O)c2n(cnn1CCCN1CCN(c3cc(Cl)ccc3)CC1)ccc2
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H22ClN5O/c20-16-4-1-5-17(14-16)23-12-10-22(11-13-23)7-3-9-25-19(26)18-6-2-8-24(18)15-21-25/h1-2,4-6,8,14-15H,3,7,9-13H2
• InChIKey: OBHHXERWBPWFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14694127
• LogD (pH = 7.4): 1.8588403
• Log P: 2.3504803
• Molar Refractivity: 104.4398 cm^3
• Polarizability: 39.00532 Å^3
• Polar Surface Area: 44.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.21
• Polar Surface Area: 45.78 Å^2
• Rotatable Bonds: 5