4-benzyl-3-(piperidin-4-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 576999
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCn1cccc1)Cc1ccccc1
• Canonical SMILES: O=c1n(CCn2cccc2)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H25N5O/c26-20-24(16-17-6-2-1-3-7-17)19(18-8-10-21-11-9-18)22-25(20)15-14-23-12-4-5-13-23/h1-7,12-13,18,21H,8-11,14-16H2
• InChIKey: OZCGUWUIPLKNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-(piperidin-4-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-(piperidin-4-yl)-2-[2-(pyrrol-1-yl)ethyl]-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-piperidin-4-yl-2-[2-(1H-pyrrol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40131554
• LogD (pH = 7.4): 0.252083
• Log P: 2.8208258
• Molar Refractivity: 101.7477 cm^3
• Polarizability: 39.18368 Å^3
• Polar Surface Area: 52.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.71
• Polar Surface Area: 56.78 Å^2
• Rotatable Bonds: 6