N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 427644
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)c1c[nH]nc1)C
• Canonical SMILES: O=C(c1c[nH]nc1)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C13H13N5O/c1-8-17-11-3-2-9(4-12(11)18-8)5-14-13(19)10-6-15-16-7-10/h2-4,6-7H,5H2,1H3,(H,14,19)(H,15,16)(H,17,18)
• InChIKey: XSRANDFQJHFUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.009782
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.29319772
• LogD (pH = 7.4): 0.44321644
• Log P: 0.4855422
• Molar Refractivity: 71.6843 cm^3
• Polarizability: 27.481642 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: 0.82
• LOG S: -1.76
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3