1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 361724
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2nc(ccc2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H30N6O2/c1-5-25-18(22-26(20(25)28)13-12-23(3)4)16-9-7-11-24(14-16)19(27)17-10-6-8-15(2)21-17/h6,8,10,16H,5,7,9,11-14H2,1-4H3
• InChIKey: OIWWSFCXMJDESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-{1-[(6-methylpyridin-2-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2220814
• LogD (pH = 7.4): 0.5463192
• Log P: 1.2860963
• Molar Refractivity: 108.3033 cm^3
• Polarizability: 41.134422 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.0
• LOG S: -2.47
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 6