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

• ChemBase ID: 826979
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: n1c(scc1CCCNC(=O)c1cc(n2nccc2)ccc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5OS/c17-16-20-13(11-23-16)5-2-7-18-15(22)12-4-1-6-14(10-12)21-9-3-8-19-21/h1,3-4,6,8-11H,2,5,7H2,(H2,17,20)(H,18,22)
• InChIKey: NXHGIAJMJAMOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.162579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9167806
• LogD (pH = 7.4): 1.9782697
• Log P: 1.9791164
• Molar Refractivity: 91.3217 cm^3
• Polarizability: 34.26979 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: 1.54
• LOG S: -2.9
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6