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

• ChemBase ID: 855574
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(N2C(c3ncccc3)CCC2)nc(c2cc(OC)ccc2)cnn1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H19N5O/c1-25-15-7-4-6-14(12-15)17-13-21-23-19(22-17)24-11-5-9-18(24)16-8-2-3-10-20-16/h2-4,6-8,10,12-13,18H,5,9,11H2,1H3
• InChIKey: GNHQRZKHJIGIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9238946
• LogD (pH = 7.4): 2.9380426
• Log P: 2.9382262
• Molar Refractivity: 97.4074 cm^3
• Polarizability: 37.60511 Å^3
• Polar Surface Area: 64.03 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: 2.88
• LOG S: -3.05
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 3