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

• ChemBase ID: 437490
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: n1n(c2c(c1CNC(CCn1nccc1)C)cc(cc2)C)C
• Canonical SMILES: CC(CCn1cccn1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H23N5/c1-13-5-6-17-15(11-13)16(20-21(17)3)12-18-14(2)7-10-22-9-4-8-19-22/h4-6,8-9,11,14,18H,7,10,12H2,1-3H3
• InChIKey: SAGAKGVFUUFHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7279563
• LogD (pH = 7.4): 0.78706217
• Log P: 2.2793415
• Molar Refractivity: 111.3327 cm^3
• Polarizability: 35.24959 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -2.42
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6