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

• ChemBase ID: 858345
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)[C@@H]2NCc3c(C2)cccc3)nn(c1=O)C
• InChI: InChI=1S/C21H29N5O2/c1-3-26-19(23-24(2)21(26)28)12-15-8-10-25(11-9-15)20(27)18-13-16-6-4-5-7-17(16)14-22-18/h4-7,15,18,22H,3,8-14H2,1-2H3/t18-/m1/s1
• InChIKey: KICPIYROMPCRNO-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-({1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-({1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-({1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.36
• LOG S: -3.15
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 108.082 cm^3
• Polarizability: 41.57226 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71346736
• LogD (pH = 7.4): 1.0115038
• Log P: 1.6311917