N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 532837
• Molecular Formular: C18H22ClN5O
• Molecular Mass: 359.85318
• Monoisotopic Mass: 359.15128803
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H22ClN5O/c1-3-9-24-12(2)14(11-21-24)18(25)20-8-4-5-17-22-15-7-6-13(19)10-16(15)23-17/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: RSKBHCJFIKZCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.607725
• LogD (pH = 7.4): 2.7654386
• Log P: 2.7679303
• Molar Refractivity: 110.4681 cm^3
• Polarizability: 38.48426 Å^3
• Polar Surface Area: 75.6 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: 3.08
• LOG S: -4.45
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7