4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(diphenylmethyl)-1H-1,2,3-triazole

• ChemBase ID: 708601
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C26H30N4O/c31-26(29-17-16-23(18-29)20-10-4-1-5-11-20)24-19-30(28-27-24)25(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,19-20,23,25H,1,4-5,10-11,16-18H2
• InChIKey: MYCCUJCJLWFEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(diphenylmethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(diphenylmethyl)-1,2,3-triazole
• Synonyms: 4-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-1-(diphenylmethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.585124
• LogD (pH = 7.4): 5.585124
• Log P: 5.585124
• Molar Refractivity: 133.8766 cm^3
• Polarizability: 47.007614 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.69
• LOG S: -7.14
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5