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

• ChemBase ID: 678937
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H22N4OS/c1-3-5-17-20-15(11-25-17)19(24)23-9-4-6-16(23)18-21-13-8-7-12(2)10-14(13)22-18/h7-8,10-11,16H,3-6,9H2,1-2H3,(H,21,22)
• InChIKey: RICCZMBQHNYKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6369047
• LogD (pH = 7.4): 3.7965877
• Log P: 3.7991235
• Molar Refractivity: 98.6124 cm^3
• Polarizability: 38.696987 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: 2.14
• LOG S: -3.61
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4