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

• ChemBase ID: 688427
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: n1nc(sc1CCNC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N5OS/c1-10-18-20-14(22-10)7-8-16-15(21)12-4-2-11(3-5-12)13-6-9-17-19-13/h2-6,9H,7-8H2,1H3,(H,16,21)(H,17,19)
• InChIKey: BKOODEIHRPHEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.379809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3174329
• LogD (pH = 7.4): 1.317583
• Log P: 1.317585
• Molar Refractivity: 86.8956 cm^3
• Polarizability: 32.869843 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.24
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5