1-(2-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 482910
• Molecular Formular: C22H29ClN6O2
• Molecular Mass: 444.95766
• Monoisotopic Mass: 444.20405188
• SMILES: C1(C(=O)N2CCN(CCn3nnc(c3)C(=O)NC(C)C)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H29ClN6O2/c1-16(2)24-20(30)19-15-29(26-25-19)14-11-27-9-12-28(13-10-27)21(31)22(7-8-22)17-3-5-18(23)6-4-17/h3-6,15-16H,7-14H2,1-2H3,(H,24,30)
• InChIKey: DMWWBXKGLQQNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-1-piperazinyl)ethyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8480215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5137461
• LogD (pH = 7.4): 2.383024
• Log P: 2.4200974
• Molar Refractivity: 131.2293 cm^3
• Polarizability: 45.740883 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -4.16
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6