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

• ChemBase ID: 339912
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2nnc(s2)C)cc1
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-10-13(2)23(22-12)11-15-4-6-16(7-5-15)18(24)19-9-8-17-21-20-14(3)25-17/h4-7,10H,8-9,11H2,1-3H3,(H,19,24)
• InChIKey: HSLMXACRYPNALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4608188
• LogD (pH = 7.4): 1.463555
• Log P: 1.4635899
• Molar Refractivity: 111.7012 cm^3
• Polarizability: 36.819427 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.04
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6