[2-(1H-indazol-3-yl)ethyl](methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 573161
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: c1(c(n(nc1C)C)C)CN(CCc1n[nH]c2c1cccc2)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)CCc1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N5/c1-12-15(13(2)22(4)20-12)11-21(3)10-9-17-14-7-5-6-8-16(14)18-19-17/h5-8H,9-11H2,1-4H3,(H,18,19)
• InChIKey: GWBCBGXRGMGJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indazol-3-yl)ethyl](methyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: [2-(1H-indazol-3-yl)ethyl](methyl)[(trimethylpyrazol-4-yl)methyl]amine
• Synonyms: 2-(1H-indazol-3-yl)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8562471
• LogD (pH = 7.4): 0.89090794
• Log P: 2.0394537
• Molar Refractivity: 102.0502 cm^3
• Polarizability: 35.164333 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.6
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5