2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]benzonitrile

• ChemBase ID: 534129
• Molecular Formular: C18H22N4
• Molecular Mass: 294.39408
• Monoisotopic Mass: 294.18444672
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H22N4/c1-22(12-15-8-6-5-7-14(15)11-19)13-18-16-9-3-2-4-10-17(16)20-21-18/h5-8H,2-4,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: JQLAINSQHUBPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]benzonitrile
• IUPAC Traditional name: 2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]benzonitrile
• Synonyms: 2-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.05658
• LogD (pH = 7.4): 3.5306773
• Log P: 3.5417843
• Molar Refractivity: 90.2148 cm^3
• Polarizability: 33.938244 Å^3
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -3.7
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 4