3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 767234
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1nc(c(s1)CNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCc1snnc1C
• InChI: InChI=1S/C16H19N5O2S/c1-10-3-8-15(22)21(10)13-6-4-12(5-7-13)18-16(23)17-9-14-11(2)19-20-24-14/h4-7,10H,3,8-9H2,1-2H3,(H2,17,18,23)
• InChIKey: YBUDBWUHOUJNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4234606
• LogD (pH = 7.4): 1.4234612
• Log P: 1.4234614
• Molar Refractivity: 93.0736 cm^3
• Polarizability: 34.365833 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.09
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4