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

• ChemBase ID: 550682
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n1c(NC(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)snc1C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Nc1snc(n1)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-11-18-15(25-20-11)19-16(23)21(2)9-12-8-17-22(10-12)13-5-4-6-14(7-13)24-3/h4-8,10H,9H2,1-3H3,(H,18,19,20,23)
• InChIKey: FRWXGAQXMOLVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.232863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4351342
• LogD (pH = 7.4): 2.4345632
• Log P: 2.4351792
• Molar Refractivity: 97.948 cm^3
• Polarizability: 36.10727 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.69
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5