(1H-indazol-3-ylmethyl)(methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 766834
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c(c2c([nH]1)cccc2)CN(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1cccc2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H21N5/c1-12(2)21-10-13(8-17-21)9-20(3)11-16-14-6-4-5-7-15(14)18-19-16/h4-8,10,12H,9,11H2,1-3H3,(H,18,19)
• InChIKey: XHBNJYDEAUGEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indazol-3-ylmethyl)(methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: (1H-indazol-3-ylmethyl)[(1-isopropylpyrazol-4-yl)methyl]methylamine
• Synonyms: (1H-indazol-3-ylmethyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.618841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8653237
• LogD (pH = 7.4): 2.1338797
• Log P: 2.2448926
• Molar Refractivity: 96.777 cm^3
• Polarizability: 33.563347 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: 2.18
• LOG S: -3.08
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4