N-[3-(1H-indazol-1-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 703582
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C17H21N5O/c1-2-15(21-12-6-10-19-21)17(23)18-9-5-11-22-16-8-4-3-7-14(16)13-20-22/h3-4,6-8,10,12-13,15H,2,5,9,11H2,1H3,(H,18,23)
• InChIKey: SNLVQHGXWLVBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6954097
• LogD (pH = 7.4): 1.6955264
• Log P: 1.6955278
• Molar Refractivity: 110.9683 cm^3
• Polarizability: 35.14178 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.23
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7