N-(1-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 468078
• Molecular Formular: C21H27N7O2
• Molecular Mass: 409.48478
• Monoisotopic Mass: 409.22262314
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C21H27N7O2/c1-15(2)13-20(29)23-19-7-10-22-28(19)16-8-11-26(12-9-16)21(30)14-27-24-17-5-3-4-6-18(17)25-27/h3-7,10,15-16H,8-9,11-14H2,1-2H3,(H,23,29)
• InChIKey: GZEYLYOCTGRDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-{1-[1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6017685
• LogD (pH = 7.4): 1.6018423
• Log P: 1.6018435
• Molar Refractivity: 135.6136 cm^3
• Polarizability: 43.950245 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.8
• LOG S: -5.44
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 5