1-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 315948
• Molecular Formular: C18H23N7OS
• Molecular Mass: 385.48652
• Monoisotopic Mass: 385.16847939
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NC(c1sc(nn1)N)c1ccccc1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NC(c1nnc(s1)N)c1ccccc1)C
• InChI: InChI=1S/C18H23N7OS/c1-4-12-13(5-2)24-25(3)15(12)21-18(26)20-14(11-9-7-6-8-10-11)16-22-23-17(19)27-16/h6-10,14H,4-5H2,1-3H3,(H2,19,23)(H2,20,21,26)
• InChIKey: MZNOJZPSCVJRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(4,5-diethyl-2-methylpyrazol-3-yl)urea
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-N'-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.45
• LOG S: -4.96
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 119.3141 cm^3
• Polarizability: 39.39759 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.616879
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.772188
• LogD (pH = 7.4): 2.7725677
• Log P: 2.772573