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

• ChemBase ID: 324316
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nccs1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1nccs1
• InChI: InChI=1S/C17H19N5O2S/c1-21-14-3-2-11(16(24)19-9-15-18-5-7-25-15)8-13(14)20-17(21)22-6-4-12(23)10-22/h2-3,5,7-8,12,23H,4,6,9-10H2,1H3,(H,19,24)/t12-/m0/s1
• InChIKey: HMPPGRMQFQTWDY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9044759
• LogD (pH = 7.4): 1.0618562
• Log P: 1.0643225
• Molar Refractivity: 95.7491 cm^3
• Polarizability: 36.862694 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.43
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4