3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 562297
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(nc(cs1)CNC(=O)Nc1nnn(c1)CCC)N1CCCC1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C14H21N7OS/c1-2-5-21-9-12(18-19-21)17-13(22)15-8-11-10-23-14(16-11)20-6-3-4-7-20/h9-10H,2-8H2,1H3,(H2,15,17,22)
• InChIKey: PSIBLPAEWPDJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 3-(1-propyl-1,2,3-triazol-4-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-(1-propyl-1H-1,2,3-triazol-4-yl)-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.911602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2843084
• LogD (pH = 7.4): 2.2845562
• Log P: 2.284688
• Molar Refractivity: 102.0826 cm^3
• Polarizability: 32.96262 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.85
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6