N,N-diethyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 375520
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1nnn(c1)CCCc1ccccc1)CC
• InChI: InChI=1S/C20H29N5O/c1-3-23(4-2)18-12-14-24(15-18)20(26)19-16-25(22-21-19)13-8-11-17-9-6-5-7-10-17/h5-7,9-10,16,18H,3-4,8,11-15H2,1-2H3
• InChIKey: YPZGLONAEGOAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: N,N-diethyl-1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]pyrrolidin-3-amine
• Synonyms: N,N-diethyl-1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5024046
• LogD (pH = 7.4): 0.886888
• Log P: 2.842238
• Molar Refractivity: 115.8697 cm^3
• Polarizability: 39.594437 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.45
• LOG S: -3.24
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5