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

• ChemBase ID: 481225
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1sc(cc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-3-5-15(26-12)10-20-18(25)13-4-6-17-16(9-13)21-19(22(17)2)23-8-7-14(24)11-23/h3-6,9,14,24H,7-8,10-11H2,1-2H3,(H,20,25)/t14-/m0/s1
• InChIKey: NWMSWOOQRHFMFY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.347192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7311423
• LogD (pH = 7.4): 2.8886356
• Log P: 2.8911054
• Molar Refractivity: 103.1599 cm^3
• Polarizability: 39.47951 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.55