4-ethyl-1-methyl-3-({1-[(7-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 695884
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c3c([nH]c2)c(ccc3)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2c[nH]c3c2cccc3C)nn(c1=O)C
• InChI: InChI=1S/C21H29N5O/c1-4-26-19(23-24(3)21(26)27)12-16-8-10-25(11-9-16)14-17-13-22-20-15(2)6-5-7-18(17)20/h5-7,13,16,22H,4,8-12,14H2,1-3H3
• InChIKey: NYTWSZANZPOJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-({1-[(7-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-({1-[(7-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-({1-[(7-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.326344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12130181
• LogD (pH = 7.4): 1.1863756
• Log P: 3.2561855
• Molar Refractivity: 108.7493 cm^3
• Polarizability: 42.54411 Å^3
• Polar Surface Area: 54.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.61
• Polar Surface Area: 58.85 Å^2
• Rotatable Bonds: 5