1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 461125
• Molecular Formular: C13H14N6OS2
• Molecular Mass: 334.41986
• Monoisotopic Mass: 334.0670511
• SMILES: s1c(nnc1NC(=O)NCc1c(n(nc1)C)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1cnn(c1C)C
• InChI: InChI=1S/C13H14N6OS2/c1-8-9(7-15-19(8)2)6-14-12(20)16-13-18-17-11(22-13)10-4-3-5-21-10/h3-5,7H,6H2,1-2H3,(H2,14,16,18,20)
• InChIKey: RHTONKDYSRIPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.278766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7139491
• LogD (pH = 7.4): 1.7136474
• Log P: 1.7141956
• Molar Refractivity: 109.9561 cm^3
• Polarizability: 32.246925 Å^3
• Polar Surface Area: 84.73 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: 2.02
• LOG S: -3.37
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4