1-(cyclohexylmethyl)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase ID: 700819
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1nnn(c1)CC1CCCCC1)OC
• InChI: InChI=1S/C22H30N4O3/c1-28-18-8-9-21(29-2)19(12-18)17-10-11-25(14-17)22(27)20-15-26(24-23-20)13-16-6-4-3-5-7-16/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3
• InChIKey: JUMSZCRVJPFRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(cyclohexylmethyl)-4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• Synonyms: 1-(cyclohexylmethyl)-4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4075878
• LogD (pH = 7.4): 3.4075878
• Log P: 3.4075878
• Molar Refractivity: 122.5972 cm^3
• Polarizability: 42.4655 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -4.93
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4