5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-methanesulfonylethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 497012
• Molecular Formular: C15H17N5O3S
• Molecular Mass: 347.39218
• Monoisotopic Mass: 347.10521043
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCS(=O)(=O)C
• InChI: InChI=1S/C15H17N5O3S/c1-24(22,23)7-6-16-15(21)13-8-11(18-19-13)9-20-10-17-12-4-2-3-5-14(12)20/h2-5,8,10H,6-7,9H2,1H3,(H,16,21)(H,18,19)
• InChIKey: FOAQNXJXUDSFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2-methanesulfonylethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-(2-methanesulfonylethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(methylsulfonyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.62307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.713537
• LogD (pH = 7.4): -0.45828876
• Log P: -0.4283025
• Molar Refractivity: 89.7132 cm^3
• Polarizability: 35.37742 Å^3
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.42
• LOG S: -1.83
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 6