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

• ChemBase ID: 500710
• Molecular Formular: C20H17N5S
• Molecular Mass: 359.44748
• Monoisotopic Mass: 359.12046657
• SMILES: c1(N2C(c3nccs3)CCC2)nc(c2cc3c(cc2)cccc3)cnn1
• Canonical SMILES: C1CN(C(C1)c1nccs1)c1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H17N5S/c1-2-5-15-12-16(8-7-14(15)4-1)17-13-22-24-20(23-17)25-10-3-6-18(25)19-21-9-11-26-19/h1-2,4-5,7-9,11-13,18H,3,6,10H2
• InChIKey: ZQHNLQCPUKDTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(naphthalen-2-yl)-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(2-naphthyl)-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): 3.9532945
• LogD (pH = 7.4): 3.953531
• Log P: 3.953534
• Molar Refractivity: 104.6089 cm^3
• Polarizability: 41.289864 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: 3.82
• LOG S: -4.43
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 3