2-(2H-1,2,3-benzotriazol-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 436599
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C16H20N6O/c1-12-10-13(2)21(18-12)9-5-8-17-16(23)11-22-19-14-6-3-4-7-15(14)20-22/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,17,23)
• InChIKey: VLFRUORDNFOPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.151482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9987126
• LogD (pH = 7.4): 1.0017334
• Log P: 1.001772
• Molar Refractivity: 109.9987 cm^3
• Polarizability: 34.10577 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.28
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6