3-({2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 647755
• Molecular Formular: C14H14ClN7O2S
• Molecular Mass: 379.82466
• Monoisotopic Mass: 379.0618214
• SMILES: c1(c(nc(s1)N1CCCC1)Cl)c1n(Cc2nc(on2)C(=O)N)ccn1
• Canonical SMILES: Clc1nc(sc1c1nccn1Cc1noc(n1)C(=O)N)N1CCCC1
• InChI: InChI=1S/C14H14ClN7O2S/c15-10-9(25-14(19-10)21-4-1-2-5-21)12-17-3-6-22(12)7-8-18-13(11(16)23)24-20-8/h3,6H,1-2,4-5,7H2,(H2,16,23)
• InChIKey: KMZSREFHXDNXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-({2-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[2-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8999941
• Log P: 1.9021137
• Molar Refractivity: 104.6076 cm^3
• Polarizability: 34.475307 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.185872
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7652943

供应商提供(Chembridge)

• Log P: -1.01
• LOG S: -2.42
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1