3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 487802
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: N1(C(=O)CCc2c(ncs2)C)C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C16H19N3OS/c1-12-15(21-11-18-12)6-7-16(20)19-9-3-5-14(19)13-4-2-8-17-10-13/h2,4,8,10-11,14H,3,5-7,9H2,1H3
• InChIKey: VFDVHNFKCFOZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 3-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5220102
• LogD (pH = 7.4): 1.5899826
• Log P: 1.5909399
• Molar Refractivity: 82.9871 cm^3
• Polarizability: 31.928715 Å^3
• Polar Surface Area: 46.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -1.08
• Polar Surface Area: 46.09 Å^2