N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 572792
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c(scc1CCCNC(=O)c1cc(Cn2nccc2)ccc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H19N5OS/c18-17-21-15(12-24-17)6-2-7-19-16(23)14-5-1-4-13(10-14)11-22-9-3-8-20-22/h1,3-5,8-10,12H,2,6-7,11H2,(H2,18,21)(H,19,23)
• InChIKey: KGEMKQUREMIUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9832292
• LogD (pH = 7.4): 2.0447836
• Log P: 2.0456312
• Molar Refractivity: 106.476 cm^3
• Polarizability: 35.364727 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -2.72
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7