3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(4-methoxyphenyl)-1,2,4-triazine

• ChemBase ID: 609477
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: c1(N2CC(c3cc(Cl)ccc3)CC2)nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN4O/c1-26-18-7-5-14(6-8-18)19-12-22-24-20(23-19)25-10-9-16(13-25)15-3-2-4-17(21)11-15/h2-8,11-12,16H,9-10,13H2,1H3
• InChIKey: ADHHVWUCOWTPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(4-methoxyphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5-(4-methoxyphenyl)-1,2,4-triazine
• Synonyms: 3-[3-(3-chlorophenyl)-1-pyrrolidinyl]-5-(4-methoxyphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2406926
• LogD (pH = 7.4): 4.240817
• Log P: 4.240819
• Molar Refractivity: 105.1 cm^3
• Polarizability: 40.278385 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -5.5
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3