(2S,4S)-4-{4-[(1-1-benzothiophen-2-yl-N-methylformamido)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 326049
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H22N6O2S/c1-20-18(26)15-8-14(9-21-15)25-11-13(22-23-25)10-24(2)19(27)17-7-12-5-3-4-6-16(12)28-17/h3-7,11,14-15,21H,8-10H2,1-2H3,(H,20,26)/t14-,15-/m0/s1
• InChIKey: HKWLKTBQWOHKBP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{4-[(1-1-benzothiophen-2-yl-N-methylformamido)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{4-[(1-1-benzothiophen-2-yl-N-methylformamido)methyl]-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-(4-{[(1-benzothien-2-ylcarbonyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2587395
• LogD (pH = 7.4): -0.8658393
• Log P: 0.8231032
• Molar Refractivity: 117.2446 cm^3
• Polarizability: 41.621807 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.11
• LOG S: -3.51
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5