N-[2-(2-chlorophenyl)ethyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 469540
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCCc1c(Cl)cccc1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCCc1ccccc1Cl
• InChI: InChI=1S/C18H17ClN4O/c1-24-15-7-4-6-14(11-15)17-12-21-23-18(22-17)20-10-9-13-5-2-3-8-16(13)19/h2-8,11-12H,9-10H2,1H3,(H,20,22,23)
• InChIKey: NRULCIUCSIEVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7140055
• LogD (pH = 7.4): 3.7141116
• Log P: 3.714113
• Molar Refractivity: 98.1252 cm^3
• Polarizability: 37.328632 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.81
• LOG S: -4.92
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5