N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-methyl-1H-1,3-benzodiazole-4-carboxamide

• ChemBase ID: 841509
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1c2nc([nH]c2ccc1)C
• Canonical SMILES: CCC(n1nccc1NC(=O)c1cccc2c1nc([nH]2)C)C
• InChI: InChI=1S/C16H19N5O/c1-4-10(2)21-14(8-9-17-21)20-16(22)12-6-5-7-13-15(12)19-11(3)18-13/h5-10H,4H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: GCKUQOCBCBPABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(sec-butyl)pyrazol-3-yl]-1H-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-2-methyl-1H-benzimidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.205269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1356478
• LogD (pH = 7.4): 2.285131
• Log P: 2.28751
• Molar Refractivity: 96.7908 cm^3
• Polarizability: 33.117786 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.54
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4