2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 774554
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(nns1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1snnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-10-15(26-21-20-10)8-18-16(25)11-3-4-14-13(7-11)19-17(22(14)2)23-6-5-12(24)9-23/h3-4,7,12,24H,5-6,8-9H2,1-2H3,(H,18,25)/t12-/m0/s1
• InChIKey: UJACOXKDCKOKIC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.230097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0249687
• LogD (pH = 7.4): 1.1824411
• Log P: 1.1849104
• Molar Refractivity: 99.8873 cm^3
• Polarizability: 37.793606 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.62
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4