3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 366584
• Molecular Formular: C15H15ClN4OS2
• Molecular Mass: 366.8888
• Monoisotopic Mass: 366.0375808
• SMILES: n1c(scc1CN(C(=O)CCn1ncc(c1)Cl)C)c1sccc1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H15ClN4OS2/c1-19(14(21)4-5-20-8-11(16)7-17-20)9-12-10-23-15(18-12)13-3-2-6-22-13/h2-3,6-8,10H,4-5,9H2,1H3
• InChIKey: UXXAJLKDGDJBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6271713
• LogD (pH = 7.4): 2.6272116
• Log P: 2.6272123
• Molar Refractivity: 113.4561 cm^3
• Polarizability: 35.83968 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.32
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6