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

• ChemBase ID: 337594
• Molecular Formular: C16H14ClN5S
• Molecular Mass: 343.83386
• Monoisotopic Mass: 343.06584415
• SMILES: c1(N2C(c3nccs3)CCC2)nc(c2ccc(cc2)Cl)cnn1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCCC1c1nccs1
• InChI: InChI=1S/C16H14ClN5S/c17-12-5-3-11(4-6-12)13-10-19-21-16(20-13)22-8-1-2-14(22)15-18-7-9-23-15/h3-7,9-10,14H,1-2,8H2
• InChIKey: QPSONQKQRWWNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.567858
• LogD (pH = 7.4): 3.5680988
• Log P: 3.568102
• Molar Refractivity: 92.9635 cm^3
• Polarizability: 35.624893 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -3.9
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 3