4-chloro-1-ethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 421391
• Molecular Formular: C13H16ClN5O
• Molecular Mass: 293.75204
• Monoisotopic Mass: 293.10433784
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)NCCNc1cnccc1
• Canonical SMILES: CCn1cc(c(n1)C(=O)NCCNc1cccnc1)Cl
• InChI: InChI=1S/C13H16ClN5O/c1-2-19-9-11(14)12(18-19)13(20)17-7-6-16-10-4-3-5-15-8-10/h3-5,8-9,16H,2,6-7H2,1H3,(H,17,20)
• InChIKey: ZXCGFNKPZIVLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-1-ethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide
• Synonyms: 4-chloro-1-ethyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.373681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6024921
• LogD (pH = 7.4): 0.8735294
• Log P: 0.8789518
• Molar Refractivity: 90.2438 cm^3
• Polarizability: 29.06981 Å^3
• Polar Surface Area: 71.84 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: -0.92
• LOG S: -1.87
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6