methyl 1-[(3R,5S)-1-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 848524
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CCC)C(=O)NCc1sccc1)C(=O)OC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)NCc1cccs1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C17H23N5O3S/c1-3-6-21-10-12(22-11-14(19-20-22)17(24)25-2)8-15(21)16(23)18-9-13-5-4-7-26-13/h4-5,7,11-12,15H,3,6,8-10H2,1-2H3,(H,18,23)/t12-,15+/m1/s1
• InChIKey: QLKKMGQEWHXRDS-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-((3R,5S)-1-propyl-5-{[(2-thienylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.563949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14621913
• LogD (pH = 7.4): 1.6060596
• Log P: 1.7997617
• Molar Refractivity: 108.8813 cm^3
• Polarizability: 37.603863 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 1.68
• LOG S: -3.27