(butan-2-yl)[3-(1H-indazol-1-yl)propyl]amine

• ChemBase ID: 317666
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: n1n(c2c(c1)cccc2)CCCNC(CC)C
• Canonical SMILES: CCC(NCCCn1ncc2c1cccc2)C
• InChI: InChI=1S/C14H21N3/c1-3-12(2)15-9-6-10-17-14-8-5-4-7-13(14)11-16-17/h4-5,7-8,11-12,15H,3,6,9-10H2,1-2H3
• InChIKey: IMFUVRIRLGFMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[3-(1H-indazol-1-yl)propyl]amine
• IUPAC Traditional name: [3-(indazol-1-yl)propyl](sec-butyl)amine
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8255923
• LogD (pH = 7.4): -0.5475469
• Log P: 2.4114454
• Molar Refractivity: 82.5703 cm^3
• Polarizability: 29.054705 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -2.36
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6