2,4-dimethyl-N-{1-[4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)phenyl]-1H-pyrazol-4-yl}benzamide

• ChemBase ID: 441869
• Molecular Formular: C24H24N6O2S2
• Molecular Mass: 492.61636
• Monoisotopic Mass: 492.14021604
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCCSc2sc(nn2)C)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C24H24N6O2S2/c1-15-4-9-21(16(2)12-15)23(32)27-19-13-26-30(14-19)20-7-5-18(6-8-20)22(31)25-10-11-33-24-29-28-17(3)34-24/h4-9,12-14H,10-11H2,1-3H3,(H,25,31)(H,27,32)
• InChIKey: DFZRXPPGADASQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-{1-[4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)phenyl]-1H-pyrazol-4-yl}benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-{1-[4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)phenyl]pyrazol-4-yl}benzamide
• Synonyms: 2,4-dimethyl-N-(1-{4-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}amino)carbonyl]phenyl}-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.591753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.00471
• LogD (pH = 7.4): 4.0047216
• Log P: 4.0047216
• Molar Refractivity: 140.307 cm^3
• Polarizability: 51.421715 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.09
• LOG S: -8.61
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8