1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 853079
• Molecular Formular: C9H12N6O2S
• Molecular Mass: 268.29558
• Monoisotopic Mass: 268.07424465
• SMILES: c1(scnn1)NC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1cc(n[nH]1)CNC(=O)Nc1nncs1
• InChI: InChI=1S/C9H12N6O2S/c1-17-4-7-2-6(13-14-7)3-10-8(16)12-9-15-11-5-18-9/h2,5H,3-4H2,1H3,(H,13,14)(H2,10,12,15,16)
• InChIKey: DVSPMHBATZNHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226958
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.53375655
• LogD (pH = 7.4): -0.5343255
• Log P: -0.53371036
• Molar Refractivity: 68.5213 cm^3
• Polarizability: 24.244473 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.67
• LOG S: -1.89
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5