1-(2-{4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 662696
• Molecular Formular: C19H27ClN6O2
• Molecular Mass: 406.90968
• Monoisotopic Mass: 406.18840181
• SMILES: c1(nnn(c1)CCN1CCN(Cc2c(ccc(c2)Cl)O)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)Cc1cc(Cl)ccc1O)C
• InChI: InChI=1S/C19H27ClN6O2/c1-14(2)21-19(28)17-13-26(23-22-17)10-9-24-5-7-25(8-6-24)12-15-11-16(20)3-4-18(15)27/h3-4,11,13-14,27H,5-10,12H2,1-2H3,(H,21,28)
• InChIKey: QHZUWGNNBGVLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[4-(5-chloro-2-hydroxybenzyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.424076
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.1061915
• LogD (pH = 7.4): 1.5141577
• Log P: 1.6674469
• Molar Refractivity: 121.5564 cm^3
• Polarizability: 41.85784 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.41
• LOG S: -2.7
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 6