6-chloro-2-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 557351
• Molecular Formular: C18H19ClN4OS
• Molecular Mass: 374.88766
• Monoisotopic Mass: 374.09680993
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)Cl)CCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C18H19ClN4OS/c1-2-4-16-20-14(10-25-16)18(24)23-8-3-5-15(23)17-21-12-7-6-11(19)9-13(12)22-17/h6-7,9-10,15H,2-5,8H2,1H3,(H,21,22)
• InChIKey: VBROZPXHCMWCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7939801
• LogD (pH = 7.4): 3.8882976
• Log P: 3.8897467
• Molar Refractivity: 98.376 cm^3
• Polarizability: 38.818714 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4