(2S)-2-[1-benzyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 638069
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(n(nc(n1)Cc1sccc1)Cc1ccccc1)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: NC(=O)N1CCC[C@H]1c1nc(nn1Cc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C19H21N5OS/c20-19(25)23-10-4-9-16(23)18-21-17(12-15-8-5-11-26-15)22-24(18)13-14-6-2-1-3-7-14/h1-3,5-8,11,16H,4,9-10,12-13H2,(H2,20,25)/t16-/m0/s1
• InChIKey: KBFOFRXGSVEMHF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[1-benzyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-[2-benzyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-[1-benzyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3189318
• LogD (pH = 7.4): 3.3189485
• Log P: 3.3189487
• Molar Refractivity: 113.0882 cm^3
• Polarizability: 38.44961 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.9
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5