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

• ChemBase ID: 660326
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(n3nccc3)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H18N6O/c26-19(15-6-3-7-16(14-15)24-12-5-11-21-24)20-10-4-13-25-18-9-2-1-8-17(18)22-23-25/h1-3,5-9,11-12,14H,4,10,13H2,(H,20,26)
• InChIKey: MLAAFLJZHDKDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.173689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4467123
• LogD (pH = 7.4): 2.446773
• Log P: 2.4467738
• Molar Refractivity: 110.5653 cm^3
• Polarizability: 38.804607 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: 2.24
• LOG S: -3.64
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6