1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 498158
• Molecular Formular: C12H19N7OS
• Molecular Mass: 309.39056
• Monoisotopic Mass: 309.13717926
• SMILES: c1(nnn(c1)CCC)NC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C12H19N7OS/c1-4-5-19-7-10(15-17-19)14-12(20)13-6-9-11(8(2)3)16-18-21-9/h7-8H,4-6H2,1-3H3,(H2,13,14,20)
• InChIKey: LNCKFVYNRBNVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.912977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4423988
• LogD (pH = 7.4): 2.4422746
• Log P: 2.4424012
• Molar Refractivity: 93.8285 cm^3
• Polarizability: 29.814358 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.52
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6