N-[2-(ethylsulfanyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 852858
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCSCC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCSCCNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H24N4O2S/c1-3-24-9-7-18-16(23)12-4-5-15-14(10-12)19-17(20(15)2)21-8-6-13(22)11-21/h4-5,10,13,22H,3,6-9,11H2,1-2H3,(H,18,23)/t13-/m0/s1
• InChIKey: LVVKAMPTRCGQLR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(ethylthio)ethyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4922947
• LogD (pH = 7.4): 1.6508002
• Log P: 1.6532893
• Molar Refractivity: 98.5248 cm^3
• Polarizability: 38.056 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.68
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6