4-methyl-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 524815
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(nns1)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC(=O)c1snnc1C
• InChI: InChI=1S/C20H19N5OS/c1-12(22-20(26)19-13(2)23-24-27-19)17-11-21-25(14(17)3)18-10-6-8-15-7-4-5-9-16(15)18/h4-12H,1-3H3,(H,22,26)
• InChIKey: ODLZLMBZSVQKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• Synonyms: 4-methyl-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.538545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3159175
• LogD (pH = 7.4): 3.3157334
• Log P: 3.316014
• Molar Refractivity: 107.6997 cm^3
• Polarizability: 41.47928 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -6.13
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4