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

• ChemBase ID: 507470
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1nc2c([nH]1)cccc2C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C14H15N5O/c1-8-4-3-5-10-13(8)17-12(16-10)7-15-14(20)11-6-9(2)18-19-11/h3-6H,7H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: YOPOVBAWCIBTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866148
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.76898205
• LogD (pH = 7.4): 0.99505705
• Log P: 1.0004365
• Molar Refractivity: 76.0808 cm^3
• Polarizability: 29.248724 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.74
• LOG S: -1.8
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3