N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 538961
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H20N6O/c1-11(2)13-10-15(21(3)19-13)16(23)17-8-9-22-14-7-5-4-6-12(14)18-20-22/h4-7,10-11H,8-9H2,1-3H3,(H,17,23)
• InChIKey: SIYAIGDJQAHKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.023668
• LogD (pH = 7.4): 2.023748
• Log P: 2.0237489
• Molar Refractivity: 109.912 cm^3
• Polarizability: 33.898537 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.2
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5