3-[2-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 674518
• Molecular Formular: C20H26ClN5O2
• Molecular Mass: 403.90574
• Monoisotopic Mass: 403.17750278
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H26ClN5O2/c21-17-3-1-14(2-4-17)12-25-8-5-16(13-25)15-6-9-26(10-7-15)19(27)11-18-22-20(28)24-23-18/h1-4,15-16H,5-13H2,(H2,22,23,24,28)
• InChIKey: CDPWCPFOJKPIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-2-oxoethyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(2-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-2-oxoethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1376796
• LogD (pH = 7.4): 0.43914708
• Log P: 1.2290933
• Molar Refractivity: 108.2298 cm^3
• Polarizability: 41.627464 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.44
• LOG S: -4.3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 5