N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 698185
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C16H19N5O2/c1-3-4-10-7-14(21-20-10)16(22)17-9-15-18-12-6-5-11(23-2)8-13(12)19-15/h5-8H,3-4,9H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: FJBVIKOBMLFXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.78062
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2585016
• LogD (pH = 7.4): 1.4690986
• Log P: 1.4744484
• Molar Refractivity: 86.7307 cm^3
• Polarizability: 33.68666 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -2.98
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6