N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-chloro-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 682047
• Molecular Formular: C19H17ClN6O
• Molecular Mass: 380.83088
• Monoisotopic Mass: 380.11523687
• SMILES: n1(c2c(CNC(=O)c3n(ncc3Cl)CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCn1ncc(c1C(=O)NCc1cccnc1n1cnc2c1cccc2)Cl
• InChI: InChI=1S/C19H17ClN6O/c1-2-26-17(14(20)11-24-26)19(27)22-10-13-6-5-9-21-18(13)25-12-23-15-7-3-4-8-16(15)25/h3-9,11-12H,2,10H2,1H3,(H,22,27)
• InChIKey: OVQOVCIXAFWHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-chloro-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-chloro-2-ethylpyrazole-3-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-4-chloro-1-ethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.480765
• LogD (pH = 7.4): 2.623198
• Log P: 2.625427
• Molar Refractivity: 125.0407 cm^3
• Polarizability: 39.946785 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.4
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5