3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]urea

• ChemBase ID: 320321
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: C12(n3ncnc3)CC3(NC(=O)Nc4nc(ns4)C)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)n1cncn1)Nc1snc(n1)C
• InChI: InChI=1S/C16H21N7OS/c1-10-19-14(25-22-10)20-13(24)21-15-3-11-2-12(4-15)6-16(5-11,7-15)23-9-17-8-18-23/h8-9,11-12H,2-7H2,1H3,(H2,19,20,21,22,24)
• InChIKey: MTFWSOOBOGIMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]urea
• IUPAC Traditional name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]urea
• Synonyms: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.26667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1774772
• LogD (pH = 7.4): 1.1771339
• Log P: 1.1777061
• Molar Refractivity: 106.7433 cm^3
• Polarizability: 35.057 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.9
• LOG S: -3.44
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 3