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

• ChemBase ID: 512961
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H25N5O/c1-4-6-14-11-16(24-23-14)19(25)20-10-5-7-17-21-15-9-8-12(2)13(3)18(15)22-17/h8-9,11H,4-7,10H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: GSROPUOVUXXLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79796
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5205338
• LogD (pH = 7.4): 3.1606271
• Log P: 3.1846364
• Molar Refractivity: 99.8043 cm^3
• Polarizability: 38.38214 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.71
• LOG S: -3.99
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7