3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 342193
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1nc2c(n1CCC(=O)N(Cc1cc(n3nccc3)ccc1)C)cccc2
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c1-24(15-16-6-4-7-17(14-16)25-12-5-11-21-25)20(27)10-13-26-19-9-3-2-8-18(19)22-23-26/h2-9,11-12,14H,10,13,15H2,1H3
• InChIKey: XALVJVZNVRQEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.648 cm^3
• Polarizability: 40.866535 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.590594
• LogD (pH = 7.4): 2.5906546
• Log P: 2.5906553

供应商提供(Chembridge)

• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.77