N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 559524
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: n1nc2c(n1CCCNC(=O)c1n[nH]cc1)cccc2
• Canonical SMILES: O=C(c1n[nH]cc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C13H14N6O/c20-13(11-6-8-15-16-11)14-7-3-9-19-12-5-2-1-4-10(12)17-18-19/h1-2,4-6,8H,3,7,9H2,(H,14,20)(H,15,16)
• InChIKey: XDLJYEJLESDPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0509348
• LogD (pH = 7.4): 1.0471506
• Log P: 1.0509895
• Molar Refractivity: 85.519 cm^3
• Polarizability: 28.542204 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -3.81
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5