2-(1H-indazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 483483
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: s1c(nnc1C(CCC)C)NC(=O)Cc1n[nH]c2c1cccc2
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)Cc1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H19N5OS/c1-3-6-10(2)15-20-21-16(23-15)17-14(22)9-13-11-7-4-5-8-12(11)18-19-13/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,18,19)(H,17,21,22)
• InChIKey: CXAHHHLUCBWAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-(1H-indazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-(1H-indazol-3-yl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.363245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4692142
• LogD (pH = 7.4): 3.468779
• Log P: 3.4692285
• Molar Refractivity: 92.9346 cm^3
• Polarizability: 35.16352 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -4.19
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6