1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 348610
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c1(scnn1)NC(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(Nc1nncs1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C14H14N6OS/c21-13(18-14-19-16-10-22-14)15-8-11-4-1-2-5-12(11)9-20-7-3-6-17-20/h1-7,10H,8-9H2,(H2,15,18,19,21)
• InChIKey: HZPNBGNSDVLVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.242191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4370581
• LogD (pH = 7.4): 1.4365945
• Log P: 1.4371891
• Molar Refractivity: 97.4275 cm^3
• Polarizability: 31.080303 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.6
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5