(2S,4R)-4-[4-(2-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 827410
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1n(cc(n1)c1c(OC)cccc1)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: COc1ccccc1c1nnn(c1)[C@H]1CN[C@@H](C1)C(=O)NC(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)19-17(23)14-8-12(9-18-14)22-10-15(20-21-22)13-6-4-5-7-16(13)24-3/h4-7,10-12,14,18H,8-9H2,1-3H3,(H,19,23)/t12-,14+/m1/s1
• InChIKey: ZKTQKRHTIZASFD-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[4-(2-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-isopropyl-4-[4-(2-methoxyphenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-isopropyl-4-[4-(2-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7281438
• LogD (pH = 7.4): -0.3476138
• Log P: 1.359489
• Molar Refractivity: 101.553 cm^3
• Polarizability: 36.470905 Å^3
• Polar Surface Area: 81.07 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: 0.33
• LOG S: -3.19
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5