N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-benzyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 719659
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1nc2c(n1CCNC(=O)c1cn(nc1)Cc1ccccc1)cccc2
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H18N6O/c26-19(16-12-21-24(14-16)13-15-6-2-1-3-7-15)20-10-11-25-18-9-5-4-8-17(18)22-23-25/h1-9,12,14H,10-11,13H2,(H,20,26)
• InChIKey: SGRZKACLFARJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-benzyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-1-benzylpyrazole-4-carboxamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-benzyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.046387 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.391683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4533129
• LogD (pH = 7.4): 2.4533281
• Log P: 2.4533286
• Molar Refractivity: 120.8542 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.93