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

• ChemBase ID: 737163
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1nc2c(n1CCCNC(=O)C(n1nccc1)CC)cccc2
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H20N6O/c1-2-14(21-11-6-10-18-21)16(23)17-9-5-12-22-15-8-4-3-7-13(15)19-20-22/h3-4,6-8,10-11,14H,2,5,9,12H2,1H3,(H,17,23)
• InChIKey: RJHBOUSNLSXVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7003937
• LogD (pH = 7.4): 1.700501
• Log P: 1.7005023
• Molar Refractivity: 108.9533 cm^3
• Polarizability: 34.268047 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.68
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7