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

• ChemBase ID: 841579
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(Cn3nccc3)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c27-20(17-7-3-6-16(14-17)15-25-12-5-11-22-25)21-10-4-13-26-19-9-2-1-8-18(19)23-24-26/h1-3,5-9,11-12,14H,4,10,13,15H2,(H,21,27)
• InChIKey: FIQIEYRWHMQXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.92532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5131607
• LogD (pH = 7.4): 2.5132868
• Log P: 2.5132885
• Molar Refractivity: 125.7196 cm^3
• Polarizability: 39.881104 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.46
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7