{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 544626
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H21N5/c1-11-6-7-14-15(8-11)19-17(18-14)10-22(2)9-16-12-4-3-5-13(12)20-21-16/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: SILQWCQVOYCNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: N-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1234229
• LogD (pH = 7.4): 2.6554618
• Log P: 2.6693969
• Molar Refractivity: 88.5699 cm^3
• Polarizability: 34.51674 Å^3
• Polar Surface Area: 60.6 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: 2.32
• LOG S: -3.41
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4