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

• ChemBase ID: 679678
• Molecular Formular: C15H18ClN7S
• Molecular Mass: 363.86832
• Monoisotopic Mass: 363.10329229
• SMILES: c1(c(nc(s1)N1CCCC1)Cl)c1n(ccn1)CCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C15H18ClN7S/c1-11-10-23(20-19-11)9-8-21-7-4-17-14(21)12-13(16)18-15(24-12)22-5-2-3-6-22/h4,7,10H,2-3,5-6,8-9H2,1H3
• InChIKey: SRZVAVMPEBBEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6147718
• LogD (pH = 7.4): 2.758842
• Log P: 2.7611094
• Molar Refractivity: 117.2535 cm^3
• Polarizability: 35.815132 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.36
• LOG S: -2.16
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5