2-amino-4-ethyl-N-[3-(1H-indazol-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 437853
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: CCc1nc(sc1C(=O)NCCCn1ncc2c1cccc2)N
• InChI: InChI=1S/C16H19N5OS/c1-2-12-14(23-16(17)20-12)15(22)18-8-5-9-21-13-7-4-3-6-11(13)10-19-21/h3-4,6-7,10H,2,5,8-9H2,1H3,(H2,17,20)(H,18,22)
• InChIKey: QXZXLJJYLYRHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-[3-(1H-indazol-1-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-[3-(indazol-1-yl)propyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-[3-(1H-indazol-1-yl)propyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8323103
• LogD (pH = 7.4): 1.834416
• Log P: 1.834443
• Molar Refractivity: 102.6032 cm^3
• Polarizability: 35.11499 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.44
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6