3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea

• ChemBase ID: 615940
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: s1c(nnc1C1CCC1)NC(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCC1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H22N6OS/c23-15(18-16-22-21-14(24-16)10-4-3-5-10)17-9-8-13-11-6-1-2-7-12(11)19-20-13/h10H,1-9H2,(H,19,20)(H2,17,18,22,23)
• InChIKey: DXFPBHNHBIYEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea
• IUPAC Traditional name: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea
• Synonyms: N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-N'-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.338866
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.241713
• LogD (pH = 7.4): 2.2421148
• Log P: 2.2426007
• Molar Refractivity: 95.8411 cm^3
• Polarizability: 34.62442 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.96
• LOG S: -4.25
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5