(2S,4R)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 711222
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1n1cncn1)N
• InChI: InChI=1S/C16H20N6O2/c1-2-19-15(23)14-7-11(17)8-21(14)16(24)12-5-3-4-6-13(12)22-10-18-9-20-22/h3-6,9-11,14H,2,7-8,17H2,1H3,(H,19,23)/t11-,14+/m1/s1
• InChIKey: YRWYJKYLEUXKLS-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6545012
• LogD (pH = 7.4): -2.4523427
• Log P: -0.7147638
• Molar Refractivity: 90.2794 cm^3
• Polarizability: 34.27506 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.11
• LOG S: -1.1
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4