1-cycloheptyl-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase ID: 353056
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)nnn(c1)C1CCCCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-18-11-6-8-16(14-18)20-12-7-13-24(20)21(26)19-15-25(23-22-19)17-9-4-2-3-5-10-17/h6,8,11,14-15,17,20H,2-5,7,9-10,12-13H2,1H3
• InChIKey: IHAOQBAHYUVWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-cycloheptyl-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• Synonyms: 1-cycloheptyl-4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9802783
• LogD (pH = 7.4): 3.9802783
• Log P: 3.9802783
• Molar Refractivity: 115.7204 cm^3
• Polarizability: 39.93466 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -5.2
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3