N-(3-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

• ChemBase ID: 610525
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(n(c(c2)C)NC(=O)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cc(n(c1C)NC(=O)C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-24-18(21-22(5)19(24)27)16-8-7-9-23(11-16)12-17-10-13(2)25(14(17)3)20-15(4)26/h10,16H,6-9,11-12H2,1-5H3,(H,20,26)
• InChIKey: WNQZTLUHEXVPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide
• IUPAC Traditional name: N-(3-{[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)acetamide
• Synonyms: N-(3-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5763856
• LogD (pH = 7.4): 0.17987023
• Log P: 0.83174217
• Molar Refractivity: 107.2273 cm^3
• Polarizability: 39.861076 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -2.38
• Polar Surface Area: 77.09 Å^2
• Rotatable Bonds: 5