N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 632581
• Molecular Formular: C13H17ClN4OS
• Molecular Mass: 312.81828
• Monoisotopic Mass: 312.08115986
• SMILES: s1c(c(nc1CCNC(=O)C(n1nccc1)CC)C)Cl
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C13H17ClN4OS/c1-3-10(18-8-4-6-16-18)13(19)15-7-5-11-17-9(2)12(14)20-11/h4,6,8,10H,3,5,7H2,1-2H3,(H,15,19)
• InChIKey: VVVSCOMYGCVWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9818336
• LogD (pH = 7.4): 1.9819634
• Log P: 1.9819652
• Molar Refractivity: 89.1864 cm^3
• Polarizability: 30.538656 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.33
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6