2-{[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}acetamide

• ChemBase ID: 789645
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC(=O)N
• Canonical SMILES: NC(=O)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C14H14N6O2/c15-13(21)6-16-14(22)11-5-9(18-19-11)7-20-8-17-10-3-1-2-4-12(10)20/h1-5,8H,6-7H2,(H2,15,21)(H,16,22)(H,18,19)
• InChIKey: JYOZPWCJVFLJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}acetamide
• IUPAC Traditional name: 2-{[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.584561
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.72220355
• LogD (pH = 7.4): -0.46912125
• Log P: -0.43695432
• Molar Refractivity: 79.5526 cm^3
• Polarizability: 30.559443 Å^3
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.27
• LOG S: -1.6
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 5