N,N-diethyl-2-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase ID: 352565
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCC1c1ccccc1OC)CC
• InChI: InChI=1S/C20H27N5O3/c1-4-23(5-2)19(26)14-24-13-16(21-22-24)20(27)25-12-8-10-17(25)15-9-6-7-11-18(15)28-3/h6-7,9,11,13,17H,4-5,8,10,12,14H2,1-3H3
• InChIKey: YBLCEOGYEGTJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC Traditional name: N,N-diethyl-2-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• Synonyms: N,N-diethyl-2-(4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5684478
• LogD (pH = 7.4): 1.568448
• Log P: 1.568448
• Molar Refractivity: 117.3026 cm^3
• Polarizability: 40.14043 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.86
• LOG S: -3.14
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4