N-{1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 542327
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H21N7O2/c27-18(12-1-2-12)21-17-5-8-20-26(17)14-6-9-25(10-7-14)19(28)13-3-4-15-16(11-13)23-24-22-15/h3-5,8,11-12,14H,1-2,6-7,9-10H2,(H,21,27)(H,22,23,24)
• InChIKey: MSABONPNEYQGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.94290876
• LogD (pH = 7.4): 0.88255006
• Log P: 0.94381475
• Molar Refractivity: 114.8698 cm^3
• Polarizability: 39.344833 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -3.57
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 4