[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase ID: 488726
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(CCn1nccc1)C
• Canonical SMILES: CC(NCc1[nH]c2c(n1)cc(c(c2)C)C)CCn1cccn1
• InChI: InChI=1S/C17H23N5/c1-12-9-15-16(10-13(12)2)21-17(20-15)11-18-14(3)5-8-22-7-4-6-19-22/h4,6-7,9-10,14,18H,5,8,11H2,1-3H3,(H,20,21)
• InChIKey: FYYFVRMXMHWXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13492003
• LogD (pH = 7.4): 1.5506072
• Log P: 2.6239777
• Molar Refractivity: 99.9025 cm^3
• Polarizability: 35.255875 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -2.74
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6